N-[[2-[(4,4-difluorocyclohexyl)amino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide

C19H21F2N5O2S — CID 170765157

IUPACN-[[2-[(4,4-difluorocyclohexyl)amino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCn1c(=O)[nH]c2cc(C(=O)NCc3cnc(NC4CCC(F)(F)CC4)s3)ccc21
InChIInChI=1S/C19H21F2N5O2S/c1-26-15-3-2-11(8-14(15)25-18(26)28)16(27)22-9-13-10-23-17(29-13)24-12-4-6-19(20,21)7-5-12/h2-3,8,10,12H,4-7,9H2,1H3,(H,22,27)(H,23,24)(H,25,28)
InChIKeySVKPRFPCVWJXQN-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.24
Rot. Bonds5

About N-[[2-[(4,4-difluorocyclohexyl)amino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide

N-[[2-[(4,4-difluorocyclohexyl)amino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide (PubChem CID 170765157) has the molecular formula C19H21F2N5O2S and a molecular weight of 421.47 g/mol. Its IUPAC name is N-[[2-[(4,4-difluorocyclohexyl)amino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-[(4,4-difluorocyclohexyl)amino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide
PubChem CID170765157
Molecular FormulaC19H21F2N5O2S
Molecular Weight421.47 g/mol
Exact Mass421.14
IUPAC NameN-[[2-[(4,4-difluorocyclohexyl)amino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCn1c(=O)[nH]c2cc(C(=O)NCc3cnc(NC4CCC(F)(F)CC4)s3)ccc21
InChIInChI=1S/C19H21F2N5O2S/c1-26-15-3-2-11(8-14(15)25-18(26)28)16(27)22-9-13-10-23-17(29-13)24-12-4-6-19(20,21)7-5-12/h2-3,8,10,12H,4-7,9H2,1H3,(H,22,27)(H,23,24)(H,25,28)
InChIKeySVKPRFPCVWJXQN-UHFFFAOYSA-N
XLogP3.24
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methyl-5-(methylcarbamoyl)phenyl)-2-(((1R)-1-methylpropyl)amino)-1,3-thiazole-5-carboxamide
CID 11427975
5-[2-({(2s)-2-Amino-3-[4-(Trifluoromethyl)phenyl]propyl}amino)-1,3-Thiazol-5-Yl]-1,3-Dihydro-2h-Indol-2-One
CID 23654166
2-(isopropylamino)-N-(2-methyl-5-(methylcarbamoyl)phenyl)thiazole-5-carboxamide
CID 11256035
4-(3,3-dimethylbutyrylamino)-N-(5-methylthiazol-2-yl)benzamide
CID 11313542
(S)-6-(2-(2-amino-3-(4-(trifluoromethyl)phenyl)propylamino)thiazol-5-yl)-1-methyl-1H-benzo[d]imidazol-2(3H)-one
CID 23654345
4-(4-Methyl-3-oxo-3,4-dihydro-quinoxalin-2-ylamino)-N-thiazol-2-yl-benzamide
CID 44403058
(S)-5-(2-(2-amino-3-(4-(trifluoromethyl)phenyl)propylamino)thiazol-5-yl)isoindolin-1-one
CID 46880505
4-[(5-bromo-1,3-thiazol-2-yl)amino]-N-[2-(dimethylamino)ethyl]benzamide
CID 16068634
4-[(5-bromo-1,3-thiazol-2-yl)amino]-N-[2-(diethylamino)ethyl]benzamide
CID 16068635
4-[(5-bromo-1,3-thiazol-2-yl)amino]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
CID 16068956
(S)-2-(sec-butylamino)-N-(2-methyl-5-(methylcarbamoyl)phenyl)thiazole-5-carboxamide
CID 11268003
N-(5-(ethylcarbamoyl)-2-methylphenyl)-2-(isopropylamino)thiazole-5-carboxamide
CID 11439407

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4,4-difluorocyclohexyl)amino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[[2-[(4,4-difluorocyclohexyl)amino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide (CID 170765157) is N-[[2-[(4,4-difluorocyclohexyl)amino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[[2-[(4,4-difluorocyclohexyl)amino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[[2-[(4,4-difluorocyclohexyl)amino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide is Cn1c(=O)[nH]c2cc(C(=O)NCc3cnc(NC4CCC(F)(F)CC4)s3)ccc21.
What is the InChIKey of N-[[2-[(4,4-difluorocyclohexyl)amino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide?
The InChIKey is SVKPRFPCVWJXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O2S/c1-26-15-3-2-11(8-14(15)25-18(26)28)16(27)22-9-13-10-23-17(29-13)24-12-4-6-19(20,21)7-5-12/h2-3,8,10,12H,4-7,9H2,1H3,(H,22,27)(H,23,24)(H,25,28).
What are the key properties of N-[[2-[(4,4-difluorocyclohexyl)amino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide?
N-[[2-[(4,4-difluorocyclohexyl)amino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide has a molecular weight of 421.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4,4-difluorocyclohexyl)amino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 170765157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).