N-(4-chlorophenyl)-2-[[(2-piperazin-1-ylacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide

C24H25ClN6O2S — CID 67219049

IUPACN-(4-chlorophenyl)-2-[[(2-piperazin-1-ylacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide
SMILESO=C(CN1CCNCC1)NC(Sc1ncccc1C(=O)Nc1ccc(Cl)cc1)c1ccncc1
InChIInChI=1S/C24H25ClN6O2S/c25-18-3-5-19(6-4-18)29-22(33)20-2-1-9-28-24(20)34-23(17-7-10-26-11-8-17)30-21(32)16-31-14-12-27-13-15-31/h1-11,23,27H,12-16H2,(H,29,33)(H,30,32)
InChIKeyIKWZSUOCVCAHBX-UHFFFAOYSA-N
MW497.02 g/mol
LogP3.19
Rot. Bonds8

About N-(4-chlorophenyl)-2-[[(2-piperazin-1-ylacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide

N-(4-chlorophenyl)-2-[[(2-piperazin-1-ylacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide (PubChem CID 67219049) has the molecular formula C24H25ClN6O2S and a molecular weight of 497.02 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[(2-piperazin-1-ylacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[(2-piperazin-1-ylacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide
PubChem CID67219049
Molecular FormulaC24H25ClN6O2S
Molecular Weight497.02 g/mol
Exact Mass496.14
IUPAC NameN-(4-chlorophenyl)-2-[[(2-piperazin-1-ylacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide
SMILESO=C(CN1CCNCC1)NC(Sc1ncccc1C(=O)Nc1ccc(Cl)cc1)c1ccncc1
InChIInChI=1S/C24H25ClN6O2S/c25-18-3-5-19(6-4-18)29-22(33)20-2-1-9-28-24(20)34-23(17-7-10-26-11-8-17)30-21(32)16-31-14-12-27-13-15-31/h1-11,23,27H,12-16H2,(H,29,33)(H,30,32)
InChIKeyIKWZSUOCVCAHBX-UHFFFAOYSA-N
XLogP3.19
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-(4-chlorophenyl)-2-[[(2-piperazin-1-ylacetyl)amino]-pyridin-4-ylmethyl]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

Related Compounds

2-[[[2-(dimethylamino)acetyl]amino]-pyridin-4-ylmethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 67219820
N-(3,5-dimethylphenyl)-2-[[(2-hydroxyacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide
CID 67219233
N-(3-chlorophenyl)-2-(1-pyridin-4-ylethylsulfanyl)pyridine-3-carboxamide
CID 23093892
N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 23151074
N-(5-chloro-2-pyridinyl)-2-piperazin-1-ylacetamide
CID 28881141
N-(3,5-dimethylphenyl)-2-[(2-methylprop-2-enylamino)-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide
CID 11235461
N-(4-chlorophenyl)-3-(pyridin-4-ylmethylsulfanyl)pyridine-2-carboxamide
CID 23093763
2-(2,5-dimethylphenyl)sulfanyl-N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]pyridine-3-carboxamide
CID 32626227
2-[[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide
CID 67159986
2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide
CID 23151116
N-(4-chlorophenyl)-2-(quinolin-6-ylmethylsulfanyl)pyridine-3-carboxamide
CID 11847040
2-piperazin-1-yl-N-pyridin-3-ylacetamide;hydrochloride
CID 156595313

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[(2-piperazin-1-ylacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[(2-piperazin-1-ylacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide (CID 67219049) is N-(4-chlorophenyl)-2-[[(2-piperazin-1-ylacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[(2-piperazin-1-ylacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[(2-piperazin-1-ylacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide is O=C(CN1CCNCC1)NC(Sc1ncccc1C(=O)Nc1ccc(Cl)cc1)c1ccncc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[[(2-piperazin-1-ylacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide?
The InChIKey is IKWZSUOCVCAHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2S/c25-18-3-5-19(6-4-18)29-22(33)20-2-1-9-28-24(20)34-23(17-7-10-26-11-8-17)30-21(32)16-31-14-12-27-13-15-31/h1-11,23,27H,12-16H2,(H,29,33)(H,30,32).
What are the key properties of N-(4-chlorophenyl)-2-[[(2-piperazin-1-ylacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide?
N-(4-chlorophenyl)-2-[[(2-piperazin-1-ylacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide has a molecular weight of 497.02 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[(2-piperazin-1-ylacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 67219049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).