N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide

C27H30ClN5OS — CID 15954891

IUPACN-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=S)Nc2ccc(NC3CCN(Cc4ccccc4)CC3)c(Cl)c2)cc1
InChIInChI=1S/C27H30ClN5OS/c1-19(34)29-21-7-9-22(10-8-21)31-27(35)32-24-11-12-26(25(28)17-24)30-23-13-15-33(16-14-23)18-20-5-3-2-4-6-20/h2-12,17,23,30H,13-16,18H2,1H3,(H,29,34)(H2,31,32,35)
InChIKeyWTBZYZHCLKQQTO-UHFFFAOYSA-N
MW508.09 g/mol
LogP6.18
Rot. Bonds7

About N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide

N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide (PubChem CID 15954891) has the molecular formula C27H30ClN5OS and a molecular weight of 508.09 g/mol. Its IUPAC name is N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide
PubChem CID15954891
Molecular FormulaC27H30ClN5OS
Molecular Weight508.09 g/mol
Exact Mass507.19
IUPAC NameN-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=S)Nc2ccc(NC3CCN(Cc4ccccc4)CC3)c(Cl)c2)cc1
InChIInChI=1S/C27H30ClN5OS/c1-19(34)29-21-7-9-22(10-8-21)31-27(35)32-24-11-12-26(25(28)17-24)30-23-13-15-33(16-14-23)18-20-5-3-2-4-6-20/h2-12,17,23,30H,13-16,18H2,1H3,(H,29,34)(H2,31,32,35)
InChIKeyWTBZYZHCLKQQTO-UHFFFAOYSA-N
XLogP6.18
TPSA68.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.09
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[4-(2-fluoroanilino)piperidin-1-yl]methyl]phenyl]acetamide
CID 75515001
4-(1-benzylpiperidine-4-carbonyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 11576501
1-(1-benzylpiperidin-4-yl)-3-(2,4,5-trichlorophenyl)urea
CID 23825400
1-(1-benzylpyrrolidin-3-yl)-3-(3,4-dichlorophenyl)urea
CID 24528876
N-[4-[(4-benzhydrylpiperidin-1-yl)methyl]phenyl]acetamide
CID 21424837
N-[4-[2-(1-benzylpiperidin-4-yl)acetyl]phenyl]acetamide
CID 19968938
N-[4-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamothioylamino]phenyl]acetamide
CID 15954898
4-acetamido-N-(1-benzylpiperidin-4-yl)-2-phenylmethoxybenzamide
CID 154225250
1-benzyl-N-(2-chloro-4-fluorophenyl)pyrrolidin-3-amine
CID 43150727
1-(1-benzylpiperidin-4-yl)-3-(4-propan-2-ylphenyl)urea
CID 3730510
N-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]phenyl]acetamide
CID 46089334
N-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide
CID 17176573

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide?
The IUPAC name of N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide (CID 15954891) is N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide is CC(=O)Nc1ccc(NC(=S)Nc2ccc(NC3CCN(Cc4ccccc4)CC3)c(Cl)c2)cc1.
What is the InChIKey of N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide?
The InChIKey is WTBZYZHCLKQQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5OS/c1-19(34)29-21-7-9-22(10-8-21)31-27(35)32-24-11-12-26(25(28)17-24)30-23-13-15-33(16-14-23)18-20-5-3-2-4-6-20/h2-12,17,23,30H,13-16,18H2,1H3,(H,29,34)(H2,31,32,35).
What are the key properties of N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide?
N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide has a molecular weight of 508.09 g/mol, XLogP of 6.18, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide is sourced from PubChem (CID 15954891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).