N-cyclohexyl-1-[3-(dimethylamino)-3-hydroxypropyl]-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide

C25H33N5O3S — CID 142243777

IUPACN-cyclohexyl-1-[3-(dimethylamino)-3-hydroxypropyl]-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide
SMILESCN(C)C(O)CCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21
InChIInChI=1S/C25H33N5O3S/c1-28(2)22(31)13-14-30-20-12-11-17(24(33)29(3)18-8-5-4-6-9-18)16-19(20)26-25(30)27-23(32)21-10-7-15-34-21/h7,10-12,15-16,18,22,31H,4-6,8-9,13-14H2,1-3H3,(H,26,27,32)
InChIKeyOMLILHVOIDFRFU-UHFFFAOYSA-N
MW483.64 g/mol
LogP4.02
Rot. Bonds8

About N-cyclohexyl-1-[3-(dimethylamino)-3-hydroxypropyl]-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide

N-cyclohexyl-1-[3-(dimethylamino)-3-hydroxypropyl]-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide (PubChem CID 142243777) has the molecular formula C25H33N5O3S and a molecular weight of 483.64 g/mol. Its IUPAC name is N-cyclohexyl-1-[3-(dimethylamino)-3-hydroxypropyl]-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-1-[3-(dimethylamino)-3-hydroxypropyl]-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide
PubChem CID142243777
Molecular FormulaC25H33N5O3S
Molecular Weight483.64 g/mol
Exact Mass483.23
IUPAC NameN-cyclohexyl-1-[3-(dimethylamino)-3-hydroxypropyl]-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide
SMILESCN(C)C(O)CCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21
InChIInChI=1S/C25H33N5O3S/c1-28(2)22(31)13-14-30-20-12-11-17(24(33)29(3)18-8-5-4-6-9-18)16-19(20)26-25(30)27-23(32)21-10-7-15-34-21/h7,10-12,15-16,18,22,31H,4-6,8-9,13-14H2,1-3H3,(H,26,27,32)
InChIKeyOMLILHVOIDFRFU-UHFFFAOYSA-N
XLogP4.02
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Prn-694
CID 90044055
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-phenylthiophene-2-carboxamide
CID 11341428
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide
CID 25190510
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-cyanothiophene-2-carboxamide
CID 25190520
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-acetylthiophene-2-carboxamide
CID 25190522
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyrrolidin-1-yl)thiophene-2-carboxamide
CID 25190536
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(piperidin-1-yl)thiophene-2-carboxamide
CID 25190537
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(piperazin-1-yl)thiophene-2-carboxamide
CID 25190538
Cmf-019
CID 73442763
5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277578
5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277599
5-(2-oxo-1H-pyridin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277617

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-[3-(dimethylamino)-3-hydroxypropyl]-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide?
The IUPAC name of N-cyclohexyl-1-[3-(dimethylamino)-3-hydroxypropyl]-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide (CID 142243777) is N-cyclohexyl-1-[3-(dimethylamino)-3-hydroxypropyl]-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide.
What is the SMILES notation for N-cyclohexyl-1-[3-(dimethylamino)-3-hydroxypropyl]-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide?
The canonical SMILES for N-cyclohexyl-1-[3-(dimethylamino)-3-hydroxypropyl]-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide is CN(C)C(O)CCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21.
What is the InChIKey of N-cyclohexyl-1-[3-(dimethylamino)-3-hydroxypropyl]-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide?
The InChIKey is OMLILHVOIDFRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3S/c1-28(2)22(31)13-14-30-20-12-11-17(24(33)29(3)18-8-5-4-6-9-18)16-19(20)26-25(30)27-23(32)21-10-7-15-34-21/h7,10-12,15-16,18,22,31H,4-6,8-9,13-14H2,1-3H3,(H,26,27,32).
What are the key properties of N-cyclohexyl-1-[3-(dimethylamino)-3-hydroxypropyl]-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide?
N-cyclohexyl-1-[3-(dimethylamino)-3-hydroxypropyl]-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide has a molecular weight of 483.64 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-[3-(dimethylamino)-3-hydroxypropyl]-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide is sourced from PubChem (CID 142243777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).