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

C25H28N6O3S — CID 156600753

About 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

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 (PubChem CID 156600753) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 156600753
• Molecular Formula: C25H28N6O3S
• Molecular Weight: 492.61 g/mol
• Exact Mass: 492.19
• IUPAC Name: 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
• SMILES: N[C@H]1CC[C@H](NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)nc4)C4CCNC(S2)C34)C1
• InChI: InChI=1S/C25H28N6O3S/c26-14-6-7-15(12-14)29-23(32)22-21-20-18(10-11-27-24(20)35-22)31(25(33)30-21)16-8-9-19(28-13-16)34-17-4-2-1-3-5-17/h1-5,8-9,13-15,18,20,24,27H,6-7,10-12,26H2,(H,29,32)(H,30,33)/t14-,15-,18?,20?,24?/m0/s1
• InChIKey: PIBCNEWCZZLOLS-GARAIPSESA-N
• XLogP: 2.66
• TPSA: 121.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.61
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is N[C@H]1CC[C@H](NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)nc4)C4CCNC(S2)C34)C1.

What is the InChIKey of 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?

The InChIKey is PIBCNEWCZZLOLS-GARAIPSESA-N. The full InChI is InChI=1S/C25H28N6O3S/c26-14-6-7-15(12-14)29-23(32)22-21-20-18(10-11-27-24(20)35-22)31(25(33)30-21)16-8-9-19(28-13-16)34-17-4-2-1-3-5-17/h1-5,8-9,13-15,18,20,24,27H,6-7,10-12,26H2,(H,29,32)(H,30,33)/t14-,15-,18?,20?,24?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 492.61 g/mol, XLogP of 2.66, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 156600753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).