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

C25H28N6O2S — CID 156600747

IUPACN-[(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
SMILESN[C@H]1CCC[C@H]1NC(=O)C1=C2NC(=O)N(c3cncc(-c4ccccc4)c3)C3CCNC(S1)C23
InChIInChI=1S/C25H28N6O2S/c26-17-7-4-8-18(17)29-23(32)22-21-20-19(9-10-28-24(20)34-22)31(25(33)30-21)16-11-15(12-27-13-16)14-5-2-1-3-6-14/h1-3,5-6,11-13,17-20,24,28H,4,7-10,26H2,(H,29,32)(H,30,33)/t17-,18+,19?,20?,24?/m0/s1
InChIKeyYNHBRGQULNVJMB-CEVJWCGQSA-N
MW476.61 g/mol
LogP2.54
Rot. Bonds4

About 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

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 (PubChem CID 156600747) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID156600747
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC NameN-[(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
SMILESN[C@H]1CCC[C@H]1NC(=O)C1=C2NC(=O)N(c3cncc(-c4ccccc4)c3)C3CCNC(S1)C23
InChIInChI=1S/C25H28N6O2S/c26-17-7-4-8-18(17)29-23(32)22-21-20-19(9-10-28-24(20)34-22)31(25(33)30-21)16-11-15(12-27-13-16)14-5-2-1-3-6-14/h1-3,5-6,11-13,17-20,24,28H,4,7-10,26H2,(H,29,32)(H,30,33)/t17-,18+,19?,20?,24?/m0/s1
InChIKeyYNHBRGQULNVJMB-CEVJWCGQSA-N
XLogP2.54
TPSA112.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(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-[(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
6-oxo-N-[(3R)-piperidin-3-yl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 155921661
6-oxo-N-[(1R,2R)-2-(prop-2-enoylamino)cyclopentyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 156600796
6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 156600742
6-oxo-7-(2-propan-2-yl-4-pyridinyl)-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 156600677
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-[(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-aminocyclopentyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 156600639
7-(2-cyclobutyl-4-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 155921407
7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 156600648

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N[C@H]1CCC[C@H]1NC(=O)C1=C2NC(=O)N(c3cncc(-c4ccccc4)c3)C3CCNC(S1)C23.
What is the InChIKey of 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?
The InChIKey is YNHBRGQULNVJMB-CEVJWCGQSA-N. The full InChI is InChI=1S/C25H28N6O2S/c26-17-7-4-8-18(17)29-23(32)22-21-20-19(9-10-28-24(20)34-22)31(25(33)30-21)16-11-15(12-27-13-16)14-5-2-1-3-6-14/h1-3,5-6,11-13,17-20,24,28H,4,7-10,26H2,(H,29,32)(H,30,33)/t17-,18+,19?,20?,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 476.61 g/mol, XLogP of 2.54, 4 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-(5-phenyl-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 156600747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).