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

C24H24ClN3O2S — CID 2006032

IUPACN-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1
InChIInChI=1S/C24H24ClN3O2S/c1-30-22-14-17-8-4-3-7-16(17)13-19(22)23(29)27-24(31)26-18-9-10-21(20(25)15-18)28-11-5-2-6-12-28/h3-4,7-10,13-15H,2,5-6,11-12H2,1H3,(H2,26,27,29,31)
InChIKeyATEXAIGJNRKGSG-UHFFFAOYSA-N
MW454.00 g/mol
LogP5.62
Rot. Bonds4

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

N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide (PubChem CID 2006032) has the molecular formula C24H24ClN3O2S and a molecular weight of 454.00 g/mol. Its IUPAC name is N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
PubChem CID2006032
Molecular FormulaC24H24ClN3O2S
Molecular Weight454.00 g/mol
Exact Mass453.13
IUPAC NameN-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1
InChIInChI=1S/C24H24ClN3O2S/c1-30-22-14-17-8-4-3-7-16(17)13-19(22)23(29)27-24(31)26-18-9-10-21(20(25)15-18)28-11-5-2-6-12-28/h3-4,7-10,13-15H,2,5-6,11-12H2,1H3,(H2,26,27,29,31)
InChIKeyATEXAIGJNRKGSG-UHFFFAOYSA-N
XLogP5.62
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.00
LogP ≤ 55.62
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-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17110249
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1009742
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-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 3340464
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-nitrobenzamide
CID 1338454
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
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
CID 2281641
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide
CID 22780176
2-fluoro-N-[(3-fluoro-4-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 17091797

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide (CID 2006032) is N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The InChIKey is ATEXAIGJNRKGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2S/c1-30-22-14-17-8-4-3-7-16(17)13-19(22)23(29)27-24(31)26-18-9-10-21(20(25)15-18)28-11-5-2-6-12-28/h3-4,7-10,13-15H,2,5-6,11-12H2,1H3,(H2,26,27,29,31).
What are the key properties of N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 454.00 g/mol, XLogP of 5.62, 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]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 2006032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).