N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C24H32N4O4S — CID 156600889

IUPACN-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCc1cc(OC(C)C)ccc1N1C(=O)NC2=C(C(=O)N[C@@H]3CCC[C@H]3O)SC3NCCC1C23
InChIInChI=1S/C24H32N4O4S/c1-12(2)32-14-7-8-16(13(3)11-14)28-17-9-10-25-23-19(17)20(27-24(28)31)21(33-23)22(30)26-15-5-4-6-18(15)29/h7-8,11-12,15,17-19,23,25,29H,4-6,9-10H2,1-3H3,(H,26,30)(H,27,31)/t15-,17?,18-,19?,23?/m1/s1
InChIKeyZLTJNBOAVIBXDI-JMYSRLLFSA-N
MW472.61 g/mol
LogP2.60
Rot. Bonds5

About N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 156600889) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID156600889
Molecular FormulaC24H32N4O4S
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC NameN-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCc1cc(OC(C)C)ccc1N1C(=O)NC2=C(C(=O)N[C@@H]3CCC[C@H]3O)SC3NCCC1C23
InChIInChI=1S/C24H32N4O4S/c1-12(2)32-14-7-8-16(13(3)11-14)28-17-9-10-25-23-19(17)20(27-24(28)31)21(33-23)22(30)26-15-5-4-6-18(15)29/h7-8,11-12,15,17-19,23,25,29H,4-6,9-10H2,1-3H3,(H,26,30)(H,27,31)/t15-,17?,18-,19?,23?/m1/s1
InChIKeyZLTJNBOAVIBXDI-JMYSRLLFSA-N
XLogP2.60
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(1S,3R)-3-acetamidocyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 156600887
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-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-[(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
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,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-methylpiperidin-3-yl]-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 155922772
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
6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 155922812

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The IUPAC name of N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 156600889) is N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-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-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is Cc1cc(OC(C)C)ccc1N1C(=O)NC2=C(C(=O)N[C@@H]3CCC[C@H]3O)SC3NCCC1C23.
What is the InChIKey of N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is ZLTJNBOAVIBXDI-JMYSRLLFSA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-12(2)32-14-7-8-16(13(3)11-14)28-17-9-10-25-23-19(17)20(27-24(28)31)21(33-23)22(30)26-15-5-4-6-18(15)29/h7-8,11-12,15,17-19,23,25,29H,4-6,9-10H2,1-3H3,(H,26,30)(H,27,31)/t15-,17?,18-,19?,23?/m1/s1.
What are the key properties of N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 472.61 g/mol, XLogP of 2.60, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 156600889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).