N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide

C25H27ClN6O2S — CID 23151074

IUPACN-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
SMILESCN1CCN(CC(=O)Nc2cc(CSc3ncccc3C(=O)Nc3ccc(Cl)cc3)ccn2)CC1
InChIInChI=1S/C25H27ClN6O2S/c1-31-11-13-32(14-12-31)16-23(33)30-22-15-18(8-10-27-22)17-35-25-21(3-2-9-28-25)24(34)29-20-6-4-19(26)5-7-20/h2-10,15H,11-14,16-17H2,1H3,(H,29,34)(H,27,30,33)
InChIKeyOZRJRHJKPQPJFS-UHFFFAOYSA-N
MW511.05 g/mol
LogP3.86
Rot. Bonds8

About N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide

N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide (PubChem CID 23151074) has the molecular formula C25H27ClN6O2S and a molecular weight of 511.05 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
PubChem CID23151074
Molecular FormulaC25H27ClN6O2S
Molecular Weight511.05 g/mol
Exact Mass510.16
IUPAC NameN-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
SMILESCN1CCN(CC(=O)Nc2cc(CSc3ncccc3C(=O)Nc3ccc(Cl)cc3)ccn2)CC1
InChIInChI=1S/C25H27ClN6O2S/c1-31-11-13-32(14-12-31)16-23(33)30-22-15-18(8-10-27-22)17-35-25-21(3-2-9-28-25)24(34)29-20-6-4-19(26)5-7-20/h2-10,15H,11-14,16-17H2,1H3,(H,29,34)(H,27,30,33)
InChIKeyOZRJRHJKPQPJFS-UHFFFAOYSA-N
XLogP3.86
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.05
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide with MolForge

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Related Compounds

2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide
CID 23151116
N-(4-chlorophenyl)-2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 23150982
2-[[2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 23151005
N-(4-chlorophenyl)-2-(quinolin-6-ylmethylsulfanyl)pyridine-3-carboxamide
CID 11847040
N-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(methylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 11315303
2-[[2-[[2-(2-pyrrolidin-1-ylethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 23150920
2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide
CID 11235977
2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;hydrochloride
CID 68842926
2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 11466748
2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide
CID 11166118
2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 11775583
N-[4-[[3-[(phenylcarbamoylamino)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]acetamide
CID 59152531

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide (CID 23151074) is N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide is CN1CCN(CC(=O)Nc2cc(CSc3ncccc3C(=O)Nc3ccc(Cl)cc3)ccn2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is OZRJRHJKPQPJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2S/c1-31-11-13-32(14-12-31)16-23(33)30-22-15-18(8-10-27-22)17-35-25-21(3-2-9-28-25)24(34)29-20-6-4-19(26)5-7-20/h2-10,15H,11-14,16-17H2,1H3,(H,29,34)(H,27,30,33).
What are the key properties of N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 511.05 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 23151074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).