N-(4-morpholin-4-ylphenyl)-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide

C31H42N6O2S — CID 20605927

IUPACN-(4-morpholin-4-ylphenyl)-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide
SMILESO=c1n(CCCN2CCCCC2)c2ccccc2n1C1CCN(C(=S)Nc2ccc(N3CCOCC3)cc2)CC1
InChIInChI=1S/C31H42N6O2S/c38-31-36(18-6-17-33-15-4-1-5-16-33)28-7-2-3-8-29(28)37(31)27-13-19-35(20-14-27)30(40)32-25-9-11-26(12-10-25)34-21-23-39-24-22-34/h2-3,7-12,27H,1,4-6,13-24H2,(H,32,40)
InChIKeyWHFWSRFDSAOZDS-UHFFFAOYSA-N
MW562.78 g/mol
LogP4.55
Rot. Bonds7

About N-(4-morpholin-4-ylphenyl)-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide

N-(4-morpholin-4-ylphenyl)-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide (PubChem CID 20605927) has the molecular formula C31H42N6O2S and a molecular weight of 562.78 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide
PubChem CID20605927
Molecular FormulaC31H42N6O2S
Molecular Weight562.78 g/mol
Exact Mass562.31
IUPAC NameN-(4-morpholin-4-ylphenyl)-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide
SMILESO=c1n(CCCN2CCCCC2)c2ccccc2n1C1CCN(C(=S)Nc2ccc(N3CCOCC3)cc2)CC1
InChIInChI=1S/C31H42N6O2S/c38-31-36(18-6-17-33-15-4-1-5-16-33)28-7-2-3-8-29(28)37(31)27-13-19-35(20-14-27)30(40)32-25-9-11-26(12-10-25)34-21-23-39-24-22-34/h2-3,7-12,27H,1,4-6,13-24H2,(H,32,40)
InChIKeyWHFWSRFDSAOZDS-UHFFFAOYSA-N
XLogP4.55
TPSA57.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.78
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-benzhydryl-4-[5-methyl-2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide
CID 20605970
N-benzhydryl-4-[3-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide
CID 10210708
N-benzhydryl-4-[3-[3-[cyclohexyl(ethyl)amino]propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide
CID 20605960
3-cyclohexyl-6-hydroxy-1-(3-morpholin-4-ylpropyl)pyrimidine-2,4-dione
CID 91574985
1-(3-morpholin-4-ylpropyl)-N-phenylpiperidine-3-carboxamide
CID 56798820
N-phenylmorpholine-4-carbothioamide
CID 139054920
butane;(Z)-but-2-ene;1-butyl-3-propylbenzimidazol-2-one;ethane;N-ethylcyclohexanamine;N-[(3E,5E)-3-ethylidene-4-phenylhepta-1,5-dien-4-yl]-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide;methanethioamide;prop-1-ene
CID 142153678
N-[4-(1,4-oxazepan-4-yl)phenyl]-2-piperidin-1-ylacetamide
CID 155391873
3-methyl-N-(4-morpholin-4-ylphenyl)-4-(3-morpholin-4-ylpropyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
CID 4177508
1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-[2-(methylamino)ethyl]benzimidazol-2-one
CID 21186512
4-morpholin-4-yl-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide
CID 126577349
3-(4-hydroxypiperidin-1-yl)-N-(4-morpholin-4-ylphenyl)propanamide
CID 46683230

Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide (CID 20605927) is N-(4-morpholin-4-ylphenyl)-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide is O=c1n(CCCN2CCCCC2)c2ccccc2n1C1CCN(C(=S)Nc2ccc(N3CCOCC3)cc2)CC1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide?
The InChIKey is WHFWSRFDSAOZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O2S/c38-31-36(18-6-17-33-15-4-1-5-16-33)28-7-2-3-8-29(28)37(31)27-13-19-35(20-14-27)30(40)32-25-9-11-26(12-10-25)34-21-23-39-24-22-34/h2-3,7-12,27H,1,4-6,13-24H2,(H,32,40).
What are the key properties of N-(4-morpholin-4-ylphenyl)-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide?
N-(4-morpholin-4-ylphenyl)-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide has a molecular weight of 562.78 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide is sourced from PubChem (CID 20605927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).