N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide

C29H36N4O4S — CID 44586130

IUPACN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide
SMILESCOc1ccc(Sc2ncccc2C(=O)NCC(O)CN2CCN(c3ccccc3OC(C)C)CC2)cc1
InChIInChI=1S/C29H36N4O4S/c1-21(2)37-27-9-5-4-8-26(27)33-17-15-32(16-18-33)20-22(34)19-31-28(35)25-7-6-14-30-29(25)38-24-12-10-23(36-3)11-13-24/h4-14,21-22,34H,15-20H2,1-3H3,(H,31,35)
InChIKeyFIVDDFVZVPTFCZ-UHFFFAOYSA-N
MW536.70 g/mol
LogP3.94
Rot. Bonds11

About N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide

N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide (PubChem CID 44586130) has the molecular formula C29H36N4O4S and a molecular weight of 536.70 g/mol. Its IUPAC name is N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide
PubChem CID44586130
Molecular FormulaC29H36N4O4S
Molecular Weight536.70 g/mol
Exact Mass536.25
IUPAC NameN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide
SMILESCOc1ccc(Sc2ncccc2C(=O)NCC(O)CN2CCN(c3ccccc3OC(C)C)CC2)cc1
InChIInChI=1S/C29H36N4O4S/c1-21(2)37-27-9-5-4-8-26(27)33-17-15-32(16-18-33)20-22(34)19-31-28(35)25-7-6-14-30-29(25)38-24-12-10-23(36-3)11-13-24/h4-14,21-22,34H,15-20H2,1-3H3,(H,31,35)
InChIKeyFIVDDFVZVPTFCZ-UHFFFAOYSA-N
XLogP3.94
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.70
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-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-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide?
The IUPAC name of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide (CID 44586130) is N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide is COc1ccc(Sc2ncccc2C(=O)NCC(O)CN2CCN(c3ccccc3OC(C)C)CC2)cc1.
What is the InChIKey of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide?
The InChIKey is FIVDDFVZVPTFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4S/c1-21(2)37-27-9-5-4-8-26(27)33-17-15-32(16-18-33)20-22(34)19-31-28(35)25-7-6-14-30-29(25)38-24-12-10-23(36-3)11-13-24/h4-14,21-22,34H,15-20H2,1-3H3,(H,31,35).
What are the key properties of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide?
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide has a molecular weight of 536.70 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 44586130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).