4-[4-[methyl(pyridin-4-yl)amino]benzoyl]-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide

C25H27N5O2S — CID 58899705

IUPAC4-[4-[methyl(pyridin-4-yl)amino]benzoyl]-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide
SMILESCSc1ccccc1NC(=O)N1CCN(C(=O)c2ccc(N(C)c3ccncc3)cc2)CC1
InChIInChI=1S/C25H27N5O2S/c1-28(21-11-13-26-14-12-21)20-9-7-19(8-10-20)24(31)29-15-17-30(18-16-29)25(32)27-22-5-3-4-6-23(22)33-2/h3-14H,15-18H2,1-2H3,(H,27,32)
InChIKeyPIUMOJNPYUXHNS-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.56
Rot. Bonds5

About 4-[4-[methyl(pyridin-4-yl)amino]benzoyl]-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide

4-[4-[methyl(pyridin-4-yl)amino]benzoyl]-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide (PubChem CID 58899705) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 4-[4-[methyl(pyridin-4-yl)amino]benzoyl]-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[methyl(pyridin-4-yl)amino]benzoyl]-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide
PubChem CID58899705
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name4-[4-[methyl(pyridin-4-yl)amino]benzoyl]-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide
SMILESCSc1ccccc1NC(=O)N1CCN(C(=O)c2ccc(N(C)c3ccncc3)cc2)CC1
InChIInChI=1S/C25H27N5O2S/c1-28(21-11-13-26-14-12-21)20-9-7-19(8-10-20)24(31)29-15-17-30(18-16-29)25(32)27-22-5-3-4-6-23(22)33-2/h3-14H,15-18H2,1-2H3,(H,27,32)
InChIKeyPIUMOJNPYUXHNS-UHFFFAOYSA-N
XLogP4.56
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[methyl(pyridin-4-yl)amino]benzoyl]-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 58899714
N-(2-fluoro-5-methylphenyl)-4-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperazine-1-carboxamide
CID 58899757
N-(2-methylsulfanylphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86987118
N-(4-acetylphenyl)-4-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperazine-1-carboxamide
CID 58899814
N-(2-chloro-4-methylphenyl)-4-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperazine-1-carboxamide
CID 143496573
N-(9H-fluoren-9-yl)-4-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperazine-1-carboxamide
CID 58899819
1-chloro-2-hydroxysulfanylbenzene;[4-[methyl(pyridin-4-yl)amino]phenyl]-piperazin-1-ylmethanone
CID 143496580
ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate
CID 3351841
N-(2-methylsulfanylphenyl)pyridine-4-carboxamide
CID 1244343
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
N-(2,4-dimethylphenyl)formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone
CID 143496568
4-(3-chlorophenyl)-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide
CID 86987085

Frequently Asked Questions

What is the IUPAC name of 4-[4-[methyl(pyridin-4-yl)amino]benzoyl]-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-[methyl(pyridin-4-yl)amino]benzoyl]-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide (CID 58899705) is 4-[4-[methyl(pyridin-4-yl)amino]benzoyl]-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[methyl(pyridin-4-yl)amino]benzoyl]-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[methyl(pyridin-4-yl)amino]benzoyl]-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide is CSc1ccccc1NC(=O)N1CCN(C(=O)c2ccc(N(C)c3ccncc3)cc2)CC1.
What is the InChIKey of 4-[4-[methyl(pyridin-4-yl)amino]benzoyl]-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide?
The InChIKey is PIUMOJNPYUXHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-28(21-11-13-26-14-12-21)20-9-7-19(8-10-20)24(31)29-15-17-30(18-16-29)25(32)27-22-5-3-4-6-23(22)33-2/h3-14H,15-18H2,1-2H3,(H,27,32).
What are the key properties of 4-[4-[methyl(pyridin-4-yl)amino]benzoyl]-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide?
4-[4-[methyl(pyridin-4-yl)amino]benzoyl]-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[methyl(pyridin-4-yl)amino]benzoyl]-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 58899705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).