[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl]methanone

C27H29N5O4S — CID 51859174

IUPAC[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl]methanone
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c2nc3c(c(C(=O)N4CCC(c5nc6ccccc6o5)CC4)c12)CCC3
InChIInChI=1S/C27H29N5O4S/c1-16-23-24(19-5-4-7-20(19)28-25(23)32(30-16)18-11-14-37(34,35)15-18)27(33)31-12-9-17(10-13-31)26-29-21-6-2-3-8-22(21)36-26/h2-3,6,8,17-18H,4-5,7,9-15H2,1H3/t18-/m1/s1
InChIKeyJXTDWRPJROOVOY-GOSISDBHSA-N
MW519.63 g/mol
LogP3.75
Rot. Bonds3

About [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl]methanone

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl]methanone (PubChem CID 51859174) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl]methanone
PubChem CID51859174
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl]methanone
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c2nc3c(c(C(=O)N4CCC(c5nc6ccccc6o5)CC4)c12)CCC3
InChIInChI=1S/C27H29N5O4S/c1-16-23-24(19-5-4-7-20(19)28-25(23)32(30-16)18-11-14-37(34,35)15-18)27(33)31-12-9-17(10-13-31)26-29-21-6-2-3-8-22(21)36-26/h2-3,6,8,17-18H,4-5,7,9-15H2,1H3/t18-/m1/s1
InChIKeyJXTDWRPJROOVOY-GOSISDBHSA-N
XLogP3.75
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methylphenyl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxylate
CID 27378169
(3S)-3-(4-methoxy-3-methylpyrazolo[3,4-b]quinolin-1-yl)thiolane 1,1-dioxide
CID 124927900
[1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 27461724
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 37000073
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 9203907
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 94123933
1,3-benzoxazol-2-ylmethyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 8995289
[1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 27461815
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 55432686
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 55499891
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 49192438
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone
CID 17011771

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl]methanone?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl]methanone (CID 51859174) is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl]methanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl]methanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl]methanone is Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc3c(c(C(=O)N4CCC(c5nc6ccccc6o5)CC4)c12)CCC3.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl]methanone?
The InChIKey is JXTDWRPJROOVOY-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-16-23-24(19-5-4-7-20(19)28-25(23)32(30-16)18-11-14-37(34,35)15-18)27(33)31-12-9-17(10-13-31)26-29-21-6-2-3-8-22(21)36-26/h2-3,6,8,17-18H,4-5,7,9-15H2,1H3/t18-/m1/s1.
What are the key properties of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl]methanone?
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl]methanone has a molecular weight of 519.63 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl]methanone is sourced from PubChem (CID 51859174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).