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

C106H130N20O16S5 — CID 158292758

IUPAC1-(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
SMILESCC1CN(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC(C)N1C.Cc1nc2ccc(CS(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2[nH]1.Cc1nc2ccc(CS(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2n1C.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)Cc1ccc2nnoc2c1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)N1CCN2CCCCC2C1
InChIInChI=1S/C23H26N4O3S.C22H24N4O3S.C21H30N4O3S.C20H20N4O4S.C20H30N4O3S/c1-14-24-20-10-9-15(11-21(20)27(14)2)13-31(29,30)26-23(28)25-22-18-7-3-5-16(18)12-17-6-4-8-19(17)22;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;26-21(22-20-18-8-3-5-15(18)13-16-6-4-9-19(16)20)23-29(27,28)25-12-11-24-10-2-1-7-17(24)14-25;25-20(21-19-15-5-1-3-13(15)10-14-4-2-6-16(14)19)23-29(26,27)11-12-7-8-17-18(9-12)28-24-22-17;1-13-11-24(12-14(2)23(13)3)28(26,27)22-20(25)21-19-17-8-4-6-15(17)10-16-7-5-9-18(16)19/h9-12H,3-8,13H2,1-2H3,(H2,25,26,28);8-11H,2-7,12H2,1H3,(H,23,24)(H2,25,26,27);13,17H,1-12,14H2,(H2,22,23,26);7-10H,1-6,11H2,(H2,21,23,25);10,13-14H,4-9,11-12H2,1-3H3,(H2,21,22,25)
InChIKeyGLOBXYFPECWWKR-UHFFFAOYSA-N
MW2100.66 g/mol
LogP14.12
Rot. Bonds18

About 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

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 (PubChem CID 158292758) has the molecular formula C106H130N20O16S5 and a molecular weight of 2100.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID158292758
Molecular FormulaC106H130N20O16S5
Molecular Weight2100.66 g/mol
Exact Mass2098.86
IUPAC Name1-(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
SMILESCC1CN(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC(C)N1C.Cc1nc2ccc(CS(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2[nH]1.Cc1nc2ccc(CS(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2n1C.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)Cc1ccc2nnoc2c1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)N1CCN2CCCCC2C1
InChIInChI=1S/C23H26N4O3S.C22H24N4O3S.C21H30N4O3S.C20H20N4O4S.C20H30N4O3S/c1-14-24-20-10-9-15(11-21(20)27(14)2)13-31(29,30)26-23(28)25-22-18-7-3-5-16(18)12-17-6-4-8-19(17)22;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;26-21(22-20-18-8-3-5-15(18)13-16-6-4-9-19(16)20)23-29(27,28)25-12-11-24-10-2-1-7-17(24)14-25;25-20(21-19-15-5-1-3-13(15)10-14-4-2-6-16(14)19)23-29(26,27)11-12-7-8-17-18(9-12)28-24-22-17;1-13-11-24(12-14(2)23(13)3)28(26,27)22-20(25)21-19-17-8-4-6-15(17)10-16-7-5-9-18(16)19/h9-12H,3-8,13H2,1-2H3,(H2,25,26,28);8-11H,2-7,12H2,1H3,(H,23,24)(H2,25,26,27);13,17H,1-12,14H2,(H2,22,23,26);7-10H,1-6,11H2,(H2,21,23,25);10,13-14H,4-9,11-12H2,1-3H3,(H2,21,22,25)
InChIKeyGLOBXYFPECWWKR-UHFFFAOYSA-N
XLogP14.12
TPSA474.73 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002100.66
LogP ≤ 514.12
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Analyze 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 with MolForge

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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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CN(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC(C)N1C.Cc1nc2ccc(CS(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2[nH]1.Cc1nc2ccc(CS(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2n1C.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)Cc1ccc2nnoc2c1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)N1CCN2CCCCC2C1.
What is the InChIKey of 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?
The InChIKey is GLOBXYFPECWWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S.C22H24N4O3S.C21H30N4O3S.C20H20N4O4S.C20H30N4O3S/c1-14-24-20-10-9-15(11-21(20)27(14)2)13-31(29,30)26-23(28)25-22-18-7-3-5-16(18)12-17-6-4-8-19(17)22;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;26-21(22-20-18-8-3-5-15(18)13-16-6-4-9-19(16)20)23-29(27,28)25-12-11-24-10-2-1-7-17(24)14-25;25-20(21-19-15-5-1-3-13(15)10-14-4-2-6-16(14)19)23-29(26,27)11-12-7-8-17-18(9-12)28-24-22-17;1-13-11-24(12-14(2)23(13)3)28(26,27)22-20(25)21-19-17-8-4-6-15(17)10-16-7-5-9-18(16)19/h9-12H,3-8,13H2,1-2H3,(H2,25,26,28);8-11H,2-7,12H2,1H3,(H,23,24)(H2,25,26,27);13,17H,1-12,14H2,(H2,22,23,26);7-10H,1-6,11H2,(H2,21,23,25);10,13-14H,4-9,11-12H2,1-3H3,(H2,21,22,25).
What are the key properties of 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?
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 has a molecular weight of 2100.66 g/mol, XLogP of 14.12, 18 rotatable bonds, 11 hydrogen bond donors, and 23 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-(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 is sourced from PubChem (CID 158292758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).