N-[(1S,2R)-2-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C30H29N5O4S — CID 129233813

IUPACN-[(1S,2R)-2-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1C
InChIInChI=1S/C30H29N5O4S/c1-17-16-20(39-19-8-4-3-5-9-19)12-13-23(17)35-24-14-15-31-29-25(24)26(34-30(35)38)27(40-29)28(37)33-22-11-7-6-10-21(22)32-18(2)36/h3-5,8-9,12-16,21-22H,6-7,10-11H2,1-2H3,(H,32,36)(H,33,37)(H,34,38)/t21-,22+/m1/s1
InChIKeyJTOYEYNFXIKFEC-YADHBBJMSA-N
MW555.66 g/mol
LogP6.26
Rot. Bonds6

About N-[(1S,2R)-2-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[(1S,2R)-2-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129233813) has the molecular formula C30H29N5O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is N-[(1S,2R)-2-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID129233813
Molecular FormulaC30H29N5O4S
Molecular Weight555.66 g/mol
Exact Mass555.19
IUPAC NameN-[(1S,2R)-2-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1C
InChIInChI=1S/C30H29N5O4S/c1-17-16-20(39-19-8-4-3-5-9-19)12-13-23(17)35-24-14-15-31-29-25(24)26(34-30(35)38)27(40-29)28(37)33-22-11-7-6-10-21(22)32-18(2)36/h3-5,8-9,12-16,21-22H,6-7,10-11H2,1-2H3,(H,32,36)(H,33,37)(H,34,38)/t21-,22+/m1/s1
InChIKeyJTOYEYNFXIKFEC-YADHBBJMSA-N
XLogP6.26
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S,2R)-2-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

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Related Compounds

N-[(1R,2S)-2-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233567
N-(2-acetamidocyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 146638849
N-[(1R,2R)-2-(methylamino)cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475470
N-[(1S,2R)-2-aminocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233572
N-[(1S,2S)-2-aminocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane
CID 160842077
N-[(1S,2R)-2-[[2-(methylamino)acetyl]amino]cyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 131973864
N-[(1R)-2-aminocyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233597
N-[(1R,3R)-3-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233962
N-[(1S,2R)-2-(dimethylamino)cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234101
N-[(1R,2S)-2-acetamidocyclopentyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234265
N-[(3S,4R)-4-methoxy-1-methylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129222743
N-[(1R,2R)-2-acetamidocyclopentyl]-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234206

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of N-[(1S,2R)-2-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129233813) is N-[(1S,2R)-2-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1C.
What is the InChIKey of N-[(1S,2R)-2-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is JTOYEYNFXIKFEC-YADHBBJMSA-N. The full InChI is InChI=1S/C30H29N5O4S/c1-17-16-20(39-19-8-4-3-5-9-19)12-13-23(17)35-24-14-15-31-29-25(24)26(34-30(35)38)27(40-29)28(37)33-22-11-7-6-10-21(22)32-18(2)36/h3-5,8-9,12-16,21-22H,6-7,10-11H2,1-2H3,(H,32,36)(H,33,37)(H,34,38)/t21-,22+/m1/s1.
What are the key properties of N-[(1S,2R)-2-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
N-[(1S,2R)-2-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 555.66 g/mol, XLogP of 6.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129233813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).