N-[(1S,3R)-3-aminocyclopentyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C26H29N5O3S — CID 156600639

IUPACN-[(1S,3R)-3-aminocyclopentyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESN[C@@H]1CC[C@H](NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4)C4CCNC(S2)C34)C1
InChIInChI=1S/C26H29N5O3S/c27-15-6-7-16(14-15)29-24(32)23-22-21-20(12-13-28-25(21)35-23)31(26(33)30-22)17-8-10-19(11-9-17)34-18-4-2-1-3-5-18/h1-5,8-11,15-16,20-21,25,28H,6-7,12-14,27H2,(H,29,32)(H,30,33)/t15-,16+,20?,21?,25?/m1/s1
InChIKeyJINFMUAHWXEJGL-IDADGUILSA-N
MW491.62 g/mol
LogP3.27
Rot. Bonds5

About N-[(1S,3R)-3-aminocyclopentyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

N-[(1S,3R)-3-aminocyclopentyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 156600639) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-[(1S,3R)-3-aminocyclopentyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-aminocyclopentyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID156600639
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC NameN-[(1S,3R)-3-aminocyclopentyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESN[C@@H]1CC[C@H](NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4)C4CCNC(S2)C34)C1
InChIInChI=1S/C26H29N5O3S/c27-15-6-7-16(14-15)29-24(32)23-22-21-20(12-13-28-25(21)35-23)31(26(33)30-22)17-8-10-19(11-9-17)34-18-4-2-1-3-5-18/h1-5,8-11,15-16,20-21,25,28H,6-7,12-14,27H2,(H,29,32)(H,30,33)/t15-,16+,20?,21?,25?/m1/s1
InChIKeyJINFMUAHWXEJGL-IDADGUILSA-N
XLogP3.27
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S,3S)-3-aminocyclopentyl]-6-oxo-7-(6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 156600753
N-[(2R,4S)-2-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 155926773
N-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 156600589
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
N-[(3R,4R)-4-hydroxypiperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 155921431
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-[(3S,4S)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 155922903
N-[(1R,2S)-2-aminocyclohexyl]-6-oxo-7-(6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 156600722
6-oxo-7-(4-phenoxyphenyl)-N-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 155922845
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-[(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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-aminocyclopentyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The IUPAC name of N-[(1S,3R)-3-aminocyclopentyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 156600639) is N-[(1S,3R)-3-aminocyclopentyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.
What is the SMILES notation for N-[(1S,3R)-3-aminocyclopentyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The canonical SMILES for N-[(1S,3R)-3-aminocyclopentyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is N[C@@H]1CC[C@H](NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4)C4CCNC(S2)C34)C1.
What is the InChIKey of N-[(1S,3R)-3-aminocyclopentyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is JINFMUAHWXEJGL-IDADGUILSA-N. The full InChI is InChI=1S/C26H29N5O3S/c27-15-6-7-16(14-15)29-24(32)23-22-21-20(12-13-28-25(21)35-23)31(26(33)30-22)17-8-10-19(11-9-17)34-18-4-2-1-3-5-18/h1-5,8-11,15-16,20-21,25,28H,6-7,12-14,27H2,(H,29,32)(H,30,33)/t15-,16+,20?,21?,25?/m1/s1.
What are the key properties of N-[(1S,3R)-3-aminocyclopentyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
N-[(1S,3R)-3-aminocyclopentyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 491.62 g/mol, XLogP of 3.27, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-aminocyclopentyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 156600639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).