N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide

C20H22ClN3O2S — CID 1009742

IUPACN-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1
InChIInChI=1S/C20H22ClN3O2S/c1-26-18-8-4-3-7-15(18)19(25)23-20(27)22-14-9-10-17(16(21)13-14)24-11-5-2-6-12-24/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H2,22,23,25,27)
InChIKeyOUHYVMRLNNJJMN-UHFFFAOYSA-N
MW403.94 g/mol
LogP4.47
Rot. Bonds4

About N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide

N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide (PubChem CID 1009742) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
PubChem CID1009742
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC NameN-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1
InChIInChI=1S/C20H22ClN3O2S/c1-26-18-8-4-3-7-15(18)19(25)23-20(27)22-14-9-10-17(16(21)13-14)24-11-5-2-6-12-24/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H2,22,23,25,27)
InChIKeyOUHYVMRLNNJJMN-UHFFFAOYSA-N
XLogP4.47
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 2006032
5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1333237
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1333473
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-nitrobenzamide
CID 1338454
N-(3-amino-4-piperidin-1-ylphenyl)-2-methoxybenzamide
CID 91676435
methyl 5-[(2-methoxybenzoyl)carbamothioylamino]-2-morpholin-4-ylbenzoate
CID 42536141
N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17110249
5-chloro-N-(3-chloro-4-piperidin-1-ylphenyl)-2-methoxybenzamide
CID 1007459
5-bromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 4593188
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,4-dimethoxybenzamide
CID 17098732
2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 1324558
2-methoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168076

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide?
The IUPAC name of N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide (CID 1009742) is N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide?
The InChIKey is OUHYVMRLNNJJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-26-18-8-4-3-7-15(18)19(25)23-20(27)22-14-9-10-17(16(21)13-14)24-11-5-2-6-12-24/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H2,22,23,25,27).
What are the key properties of N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide?
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide has a molecular weight of 403.94 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 1009742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).