1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea

C110H159N19O16S5 — CID 159196686

IUPAC1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N1CCN2CCCCC2C1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)Cc2ccc3oc(C)nc3c2)c(C(C)C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)N2CCN3CCCCC3C2)c(C(C)C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)N2CCN3CCCCC3C2)c(C(C)C)c1.Cc1nc2ccc(CS(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2[nH]1
InChIInChI=1S/C23H29N3O4S.C22H24N4O3S.2C22H36N4O3S.C21H34N4O3S/c1-13(2)18-9-15(5)10-19(14(3)4)22(18)25-23(27)26-31(28,29)12-17-7-8-21-20(11-17)24-16(6)30-21;1-13-23-19-9-8-14(10-20(19)24-13)12-30(28,29)26-22(27)25-21-17-6-2-4-15(17)11-16-5-3-7-18(16)21;2*1-15(2)19-12-17(5)13-20(16(3)4)21(19)23-22(27)24-30(28,29)26-11-10-25-9-7-6-8-18(25)14-26;1-15(2)18-9-7-10-19(16(3)4)20(18)22-21(26)23-29(27,28)25-13-12-24-11-6-5-8-17(24)14-25/h7-11,13-14H,12H2,1-6H3,(H2,25,26,27);8-11H,2-7,12H2,1H3,(H,23,24)(H2,25,26,27);2*12-13,15-16,18H,6-11,14H2,1-5H3,(H2,23,24,27);7,9-10,15-17H,5-6,8,11-14H2,1-4H3,(H2,22,23,26)
InChIKeyKOTDNGHDOUUEMW-UHFFFAOYSA-N
MW2163.93 g/mol
LogP19.87
Rot. Bonds25

About 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea

1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 159196686) has the molecular formula C110H159N19O16S5 and a molecular weight of 2163.93 g/mol. Its IUPAC name is 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea
PubChem CID159196686
Molecular FormulaC110H159N19O16S5
Molecular Weight2163.93 g/mol
Exact Mass2162.08
IUPAC Name1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N1CCN2CCCCC2C1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)Cc2ccc3oc(C)nc3c2)c(C(C)C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)N2CCN3CCCCC3C2)c(C(C)C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)N2CCN3CCCCC3C2)c(C(C)C)c1.Cc1nc2ccc(CS(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2[nH]1
InChIInChI=1S/C23H29N3O4S.C22H24N4O3S.2C22H36N4O3S.C21H34N4O3S/c1-13(2)18-9-15(5)10-19(14(3)4)22(18)25-23(27)26-31(28,29)12-17-7-8-21-20(11-17)24-16(6)30-21;1-13-23-19-9-8-14(10-20(19)24-13)12-30(28,29)26-22(27)25-21-17-6-2-4-15(17)11-16-5-3-7-18(16)21;2*1-15(2)19-12-17(5)13-20(16(3)4)21(19)23-22(27)24-30(28,29)26-11-10-25-9-7-6-8-18(25)14-26;1-15(2)18-9-7-10-19(16(3)4)20(18)22-21(26)23-29(27,28)25-13-12-24-11-6-5-8-17(24)14-25/h7-11,13-14H,12H2,1-6H3,(H2,25,26,27);8-11H,2-7,12H2,1H3,(H,23,24)(H2,25,26,27);2*12-13,15-16,18H,6-11,14H2,1-5H3,(H2,23,24,27);7,9-10,15-17H,5-6,8,11-14H2,1-4H3,(H2,22,23,26)
InChIKeyKOTDNGHDOUUEMW-UHFFFAOYSA-N
XLogP19.87
TPSA450.50 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002163.93
LogP ≤ 519.87
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Analyze 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea with MolForge

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Related Compounds

1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3-benzoxadiazol-6-ylmethylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea
CID 158292758
1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)
CID 159363800
2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl-[2-(3,4-dimethylphenyl)cyclopropyl]methanone;2,3-dihydro-1H-pyrido[2,3-b]pyrazin-4-yl-[2-(3,4-dimethylphenyl)cyclopropyl]methanone;1-[(E)-2-(3,4-dimethylphenyl)ethenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridine;1-[(E)-2-(3,4-dimethylphenyl)ethenyl]sulfonyl-3,4-dihydro-2H-1,8-naphthyridine;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzoxazole
CID 161132560
3-(3H-benzimidazol-5-yl)-6-methylidenepiperidin-2-one;3-(1,3-benzoxazol-5-yl)-6-methylidenepiperidin-2-one;2-(1H-inden-5-yl)-5-methylidenemorpholin-3-one;3-(1H-inden-5-yl)-6-methylidenepiperazin-2-one;2-(1H-inden-5-yl)-5-methylidenethiomorpholin-3-one;2-(3H-indol-6-yl)-5-methylidenemorpholin-3-one;3-(3H-indol-6-yl)-6-methylidenepiperazin-2-one;2-(3H-indol-6-yl)-5-methylidenethiomorpholin-3-one
CID 167595579

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea (CID 159196686) is 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N1CCN2CCCCC2C1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)Cc2ccc3oc(C)nc3c2)c(C(C)C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)N2CCN3CCCCC3C2)c(C(C)C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)N2CCN3CCCCC3C2)c(C(C)C)c1.Cc1nc2ccc(CS(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2[nH]1.
What is the InChIKey of 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is KOTDNGHDOUUEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S.C22H24N4O3S.2C22H36N4O3S.C21H34N4O3S/c1-13(2)18-9-15(5)10-19(14(3)4)22(18)25-23(27)26-31(28,29)12-17-7-8-21-20(11-17)24-16(6)30-21;1-13-23-19-9-8-14(10-20(19)24-13)12-30(28,29)26-22(27)25-21-17-6-2-4-15(17)11-16-5-3-7-18(16)21;2*1-15(2)19-12-17(5)13-20(16(3)4)21(19)23-22(27)24-30(28,29)26-11-10-25-9-7-6-8-18(25)14-26;1-15(2)18-9-7-10-19(16(3)4)20(18)22-21(26)23-29(27,28)25-13-12-24-11-6-5-8-17(24)14-25/h7-11,13-14H,12H2,1-6H3,(H2,25,26,27);8-11H,2-7,12H2,1H3,(H,23,24)(H2,25,26,27);2*12-13,15-16,18H,6-11,14H2,1-5H3,(H2,23,24,27);7,9-10,15-17H,5-6,8,11-14H2,1-4H3,(H2,22,23,26).
What are the key properties of 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea?
1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 2163.93 g/mol, XLogP of 19.87, 25 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 159196686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).