N-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C32H28N6O4S — CID 15940408

About N-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 15940408) has the molecular formula C32H28N6O4S and a molecular weight of 592.68 g/mol. Its IUPAC name is N-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 15940408
• Molecular Formula: C32H28N6O4S
• Molecular Weight: 592.68 g/mol
• Exact Mass: 592.19
• IUPAC Name: N-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: O=C(Nc1ccc(CN2CCC(O)CC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C32H28N6O4S/c39-23-14-16-37(17-15-23)18-20-6-8-21(9-7-20)35-30(40)28-27-26-29(33-19-34-31(26)43-28)38(32(41)36-27)22-10-12-25(13-11-22)42-24-4-2-1-3-5-24/h1-13,19,23,39H,14-18H2,(H,35,40)(H,36,41)
• InChIKey: HVHOEOYBDSANLA-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.68
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of N-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 15940408) is N-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for N-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for N-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is O=C(Nc1ccc(CN2CCC(O)CC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of N-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is HVHOEOYBDSANLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O4S/c39-23-14-16-37(17-15-23)18-20-6-8-21(9-7-20)35-30(40)28-27-26-29(33-19-34-31(26)43-28)38(32(41)36-27)22-10-12-25(13-11-22)42-24-4-2-1-3-5-24/h1-13,19,23,39H,14-18H2,(H,35,40)(H,36,41).

What are the key properties of N-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

N-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 592.68 g/mol, XLogP of 6.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 15940408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).