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

C26H29N5O3S — CID 156600589

IUPACN-[(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
SMILESN[C@H]1CCC[C@H]1NC(=O)C1=C2NC(=O)N(c3ccc(Oc4ccccc4)cc3)C3CCNC(S1)C23
InChIInChI=1S/C26H29N5O3S/c27-18-7-4-8-19(18)29-24(32)23-22-21-20(13-14-28-25(21)35-23)31(26(33)30-22)15-9-11-17(12-10-15)34-16-5-2-1-3-6-16/h1-3,5-6,9-12,18-21,25,28H,4,7-8,13-14,27H2,(H,29,32)(H,30,33)/t18-,19+,20?,21?,25?/m0/s1
InChIKeyGDSYNQWATMLLSD-DXTHOVSUSA-N
MW491.62 g/mol
LogP3.27
Rot. Bonds5

About 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

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 (PubChem CID 156600589) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID156600589
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC NameN-[(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
SMILESN[C@H]1CCC[C@H]1NC(=O)C1=C2NC(=O)N(c3ccc(Oc4ccccc4)cc3)C3CCNC(S1)C23
InChIInChI=1S/C26H29N5O3S/c27-18-7-4-8-19(18)29-24(32)23-22-21-20(13-14-28-25(21)35-23)31(26(33)30-22)15-9-11-17(12-10-15)34-16-5-2-1-3-6-16/h1-3,5-6,9-12,18-21,25,28H,4,7-8,13-14,27H2,(H,29,32)(H,30,33)/t18-,19+,20?,21?,25?/m0/s1
InChIKeyGDSYNQWATMLLSD-DXTHOVSUSA-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-[(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
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-[(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
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-(5-phenyl-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 156600747
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-[(1R,2S)-2-aminocyclohexyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 156600822
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-[(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-[(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-[(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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N[C@H]1CCC[C@H]1NC(=O)C1=C2NC(=O)N(c3ccc(Oc4ccccc4)cc3)C3CCNC(S1)C23.
What is the InChIKey of 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?
The InChIKey is GDSYNQWATMLLSD-DXTHOVSUSA-N. The full InChI is InChI=1S/C26H29N5O3S/c27-18-7-4-8-19(18)29-24(32)23-22-21-20(13-14-28-25(21)35-23)31(26(33)30-22)15-9-11-17(12-10-15)34-16-5-2-1-3-6-16/h1-3,5-6,9-12,18-21,25,28H,4,7-8,13-14,27H2,(H,29,32)(H,30,33)/t18-,19+,20?,21?,25?/m0/s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 156600589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).