N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide

C25H26ClN3O2S — CID 17110249

IUPACN-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(N2CCC(C)CC2)c(Cl)c1
InChIInChI=1S/C25H26ClN3O2S/c1-16-9-11-29(12-10-16)22-8-7-19(15-21(22)26)27-25(32)28-24(30)20-13-17-5-3-4-6-18(17)14-23(20)31-2/h3-8,13-16H,9-12H2,1-2H3,(H2,27,28,30,32)
InChIKeyQOSPAVKZLYDCRF-UHFFFAOYSA-N
MW468.02 g/mol
LogP5.86
Rot. Bonds4

About N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide

N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide (PubChem CID 17110249) has the molecular formula C25H26ClN3O2S and a molecular weight of 468.02 g/mol. Its IUPAC name is N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
PubChem CID17110249
Molecular FormulaC25H26ClN3O2S
Molecular Weight468.02 g/mol
Exact Mass467.14
IUPAC NameN-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(N2CCC(C)CC2)c(Cl)c1
InChIInChI=1S/C25H26ClN3O2S/c1-16-9-11-29(12-10-16)22-8-7-19(15-21(22)26)27-25(32)28-24(30)20-13-17-5-3-4-6-18(17)14-23(20)31-2/h3-8,13-16H,9-12H2,1-2H3,(H2,27,28,30,32)
InChIKeyQOSPAVKZLYDCRF-UHFFFAOYSA-N
XLogP5.86
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.02
LogP ≤ 55.86
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
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1009742
3,4-dichloro-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110231
4-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110233
5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1333237
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-(4-methylpiperidin-1-yl)phenyl]-4-methoxybenzamide
CID 17102771
3-butoxy-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110239
3-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17116440
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,4-dimethoxybenzamide
CID 17098732
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1333473
5-bromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 4593188

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide (CID 17110249) is N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(N2CCC(C)CC2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The InChIKey is QOSPAVKZLYDCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2S/c1-16-9-11-29(12-10-16)22-8-7-19(15-21(22)26)27-25(32)28-24(30)20-13-17-5-3-4-6-18(17)14-23(20)31-2/h3-8,13-16H,9-12H2,1-2H3,(H2,27,28,30,32).
What are the key properties of N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 468.02 g/mol, XLogP of 5.86, 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-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 17110249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).