N-[4-[(4-aminopiperidin-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

C32H29N7O3S — CID 15940553

IUPACN-[4-[(4-aminopiperidin-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
SMILESNC1CCN(Cc2ccc(NC(=O)c3sc4ncnc5c4c3NC(=O)N5c3ccc(Oc4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C32H29N7O3S/c33-21-14-16-38(17-15-21)18-20-6-8-22(9-7-20)36-30(40)28-27-26-29(34-19-35-31(26)43-28)39(32(41)37-27)23-10-12-25(13-11-23)42-24-4-2-1-3-5-24/h1-13,19,21H,14-18,33H2,(H,36,40)(H,37,41)
InChIKeyBFQCKAJXPLIAMM-UHFFFAOYSA-N
MW591.70 g/mol
LogP6.34
Rot. Bonds7

About N-[4-[(4-aminopiperidin-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-aminopiperidin-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 15940553) has the molecular formula C32H29N7O3S and a molecular weight of 591.70 g/mol. Its IUPAC name is N-[4-[(4-aminopiperidin-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 NameN-[4-[(4-aminopiperidin-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 CID15940553
Molecular FormulaC32H29N7O3S
Molecular Weight591.70 g/mol
Exact Mass591.21
IUPAC NameN-[4-[(4-aminopiperidin-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
SMILESNC1CCN(Cc2ccc(NC(=O)c3sc4ncnc5c4c3NC(=O)N5c3ccc(Oc4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C32H29N7O3S/c33-21-14-16-38(17-15-21)18-20-6-8-22(9-7-20)36-30(40)28-27-26-29(34-19-35-31(26)43-28)39(32(41)37-27)23-10-12-25(13-11-23)42-24-4-2-1-3-5-24/h1-13,19,21H,14-18,33H2,(H,36,40)(H,37,41)
InChIKeyBFQCKAJXPLIAMM-UHFFFAOYSA-N
XLogP6.34
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.70
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[(4-aminopiperidin-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-aminopiperidin-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-aminopiperidin-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 15940553) is N-[4-[(4-aminopiperidin-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-aminopiperidin-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-aminopiperidin-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 NC1CCN(Cc2ccc(NC(=O)c3sc4ncnc5c4c3NC(=O)N5c3ccc(Oc4ccccc4)cc3)cc2)CC1.
What is the InChIKey of N-[4-[(4-aminopiperidin-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 BFQCKAJXPLIAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O3S/c33-21-14-16-38(17-15-21)18-20-6-8-22(9-7-20)36-30(40)28-27-26-29(34-19-35-31(26)43-28)39(32(41)37-27)23-10-12-25(13-11-23)42-24-4-2-1-3-5-24/h1-13,19,21H,14-18,33H2,(H,36,40)(H,37,41).
What are the key properties of N-[4-[(4-aminopiperidin-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-aminopiperidin-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 591.70 g/mol, XLogP of 6.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-aminopiperidin-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 15940553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).