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]dodec-3-ene-3-carboxamide

C31H38N6O4S — CID 156600881

IUPACN-[(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]dodec-3-ene-3-carboxamide
SMILESCNCC(=O)N[C@@H]1CCCCC1NC(=O)C1=C2NC(=O)N(c3ccc(Oc4ccccc4)cc3C)C3CCNC(S1)C23
InChIInChI=1S/C31H38N6O4S/c1-18-16-20(41-19-8-4-3-5-9-19)12-13-23(18)37-24-14-15-33-30-26(24)27(36-31(37)40)28(42-30)29(39)35-22-11-7-6-10-21(22)34-25(38)17-32-2/h3-5,8-9,12-13,16,21-22,24,26,30,32-33H,6-7,10-11,14-15,17H2,1-2H3,(H,34,38)(H,35,39)(H,36,40)/t21-,22?,24?,26?,30?/m1/s1
InChIKeyCPLXFMVJBZYOCA-ASBUCHBPSA-N
MW590.75 g/mol
LogP3.34
Rot. Bonds8

About 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]dodec-3-ene-3-carboxamide

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]dodec-3-ene-3-carboxamide (PubChem CID 156600881) has the molecular formula C31H38N6O4S and a molecular weight of 590.75 g/mol. Its IUPAC name is 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]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(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]dodec-3-ene-3-carboxamide
PubChem CID156600881
Molecular FormulaC31H38N6O4S
Molecular Weight590.75 g/mol
Exact Mass590.27
IUPAC NameN-[(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]dodec-3-ene-3-carboxamide
SMILESCNCC(=O)N[C@@H]1CCCCC1NC(=O)C1=C2NC(=O)N(c3ccc(Oc4ccccc4)cc3C)C3CCNC(S1)C23
InChIInChI=1S/C31H38N6O4S/c1-18-16-20(41-19-8-4-3-5-9-19)12-13-23(18)37-24-14-15-33-30-26(24)27(36-31(37)40)28(42-30)29(39)35-22-11-7-6-10-21(22)34-25(38)17-32-2/h3-5,8-9,12-13,16,21-22,24,26,30,32-33H,6-7,10-11,14-15,17H2,1-2H3,(H,34,38)(H,35,39)(H,36,40)/t21-,22?,24?,26?,30?/m1/s1
InChIKeyCPLXFMVJBZYOCA-ASBUCHBPSA-N
XLogP3.34
TPSA123.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.75
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 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]dodec-3-ene-3-carboxamide with MolForge

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Related Compounds

N-[(1S,2S)-2-[[2-(dimethylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 156600605
N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 156600512
N-cyclopentyl-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 156600536
N-[(3R,5R)-5-hydroxypiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 155922619
N-[(1S,3R)-3-aminocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 156600698
7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 155922608
N-[(3R)-1-(2-chloroacetyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 155922803
7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 156600670
N-[(3R)-1-[(2S)-2-(methylamino)propanoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 155921583
N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 155922603
7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 155921654
7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 155922485

Frequently Asked Questions

What is the IUPAC name of 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]dodec-3-ene-3-carboxamide?
The IUPAC name of 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]dodec-3-ene-3-carboxamide (CID 156600881) is 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]dodec-3-ene-3-carboxamide.
What is the SMILES notation for 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]dodec-3-ene-3-carboxamide?
The canonical SMILES for 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]dodec-3-ene-3-carboxamide is CNCC(=O)N[C@@H]1CCCCC1NC(=O)C1=C2NC(=O)N(c3ccc(Oc4ccccc4)cc3C)C3CCNC(S1)C23.
What is the InChIKey of 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]dodec-3-ene-3-carboxamide?
The InChIKey is CPLXFMVJBZYOCA-ASBUCHBPSA-N. The full InChI is InChI=1S/C31H38N6O4S/c1-18-16-20(41-19-8-4-3-5-9-19)12-13-23(18)37-24-14-15-33-30-26(24)27(36-31(37)40)28(42-30)29(39)35-22-11-7-6-10-21(22)34-25(38)17-32-2/h3-5,8-9,12-13,16,21-22,24,26,30,32-33H,6-7,10-11,14-15,17H2,1-2H3,(H,34,38)(H,35,39)(H,36,40)/t21-,22?,24?,26?,30?/m1/s1.
What are the key properties of 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]dodec-3-ene-3-carboxamide?
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]dodec-3-ene-3-carboxamide has a molecular weight of 590.75 g/mol, XLogP of 3.34, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 156600881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).