N-[5-[(cyclohexylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide

C27H28N6O2S — CID 126737302

IUPACN-[5-[(cyclohexylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide
SMILESC=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccns3)nc3cc(CNC4CCCCC4)ccc32)c1
InChIInChI=1S/C27H28N6O2S/c1-2-25(34)30-20-9-6-10-21(16-20)33-23-12-11-18(17-28-19-7-4-3-5-8-19)15-22(23)31-27(33)32-26(35)24-13-14-29-36-24/h2,6,9-16,19,28H,1,3-5,7-8,17H2,(H,30,34)(H,31,32,35)
InChIKeyBTDNCFRRUONCAK-UHFFFAOYSA-N
MW500.63 g/mol
LogP5.28
Rot. Bonds8

About N-[5-[(cyclohexylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide

N-[5-[(cyclohexylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide (PubChem CID 126737302) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is N-[5-[(cyclohexylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[(cyclohexylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide
PubChem CID126737302
Molecular FormulaC27H28N6O2S
Molecular Weight500.63 g/mol
Exact Mass500.20
IUPAC NameN-[5-[(cyclohexylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide
SMILESC=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccns3)nc3cc(CNC4CCCCC4)ccc32)c1
InChIInChI=1S/C27H28N6O2S/c1-2-25(34)30-20-9-6-10-21(16-20)33-23-12-11-18(17-28-19-7-4-3-5-8-19)15-22(23)31-27(33)32-26(35)24-13-14-29-36-24/h2,6,9-16,19,28H,1,3-5,7-8,17H2,(H,30,34)(H,31,32,35)
InChIKeyBTDNCFRRUONCAK-UHFFFAOYSA-N
XLogP5.28
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide
CID 155380618
5-(difluoromethyl)-N-[5-[[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 126737610
N-[5-[(2,2-dimethylpropylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-3-fluorobenzamide
CID 145278638
4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]benzamide
CID 126738073
4-fluoro-N-[5-methyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]benzamide
CID 72699495
N-[3-[5-(hydroxymethyl)benzimidazol-1-yl]phenyl]prop-2-enamide
CID 141389788
5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 139440964
5-(difluoromethyl)-N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 159251643
N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide
CID 169308259
N-[(3-pyrazol-1-ylphenyl)methyl]cyclohexanamine
CID 62488878
3-N-[1-cyclohexyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzene-1,3-dicarboxamide
CID 164600976
N-[3-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]phenyl]pyridine-4-carboxamide
CID 42433832

Frequently Asked Questions

What is the IUPAC name of N-[5-[(cyclohexylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide?
The IUPAC name of N-[5-[(cyclohexylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide (CID 126737302) is N-[5-[(cyclohexylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-[(cyclohexylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide?
The canonical SMILES for N-[5-[(cyclohexylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide is C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccns3)nc3cc(CNC4CCCCC4)ccc32)c1.
What is the InChIKey of N-[5-[(cyclohexylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide?
The InChIKey is BTDNCFRRUONCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-2-25(34)30-20-9-6-10-21(16-20)33-23-12-11-18(17-28-19-7-4-3-5-8-19)15-22(23)31-27(33)32-26(35)24-13-14-29-36-24/h2,6,9-16,19,28H,1,3-5,7-8,17H2,(H,30,34)(H,31,32,35).
What are the key properties of N-[5-[(cyclohexylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide?
N-[5-[(cyclohexylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide has a molecular weight of 500.63 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(cyclohexylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 126737302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).