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

C21H25F2N5O2S — CID 174276325

IUPACN-[[2-[(4,4-difluorocyclohexyl)methyl-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCN(CC1CCC(F)(F)CC1)c1ncc(CNC(=O)c2ccc3c(c2)[nH]c(=O)n3C)s1
InChIInChI=1S/C21H25F2N5O2S/c1-27(12-13-5-7-21(22,23)8-6-13)20-25-11-15(31-20)10-24-18(29)14-3-4-17-16(9-14)26-19(30)28(17)2/h3-4,9,11,13H,5-8,10,12H2,1-2H3,(H,24,29)(H,26,30)
InChIKeyYHRXSHBWDAJWJN-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.51
Rot. Bonds6

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

N-[[2-[(4,4-difluorocyclohexyl)methyl-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide (PubChem CID 174276325) has the molecular formula C21H25F2N5O2S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[[2-[(4,4-difluorocyclohexyl)methyl-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-[(4,4-difluorocyclohexyl)methyl-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide
PubChem CID174276325
Molecular FormulaC21H25F2N5O2S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC NameN-[[2-[(4,4-difluorocyclohexyl)methyl-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCN(CC1CCC(F)(F)CC1)c1ncc(CNC(=O)c2ccc3c(c2)[nH]c(=O)n3C)s1
InChIInChI=1S/C21H25F2N5O2S/c1-27(12-13-5-7-21(22,23)8-6-13)20-25-11-15(31-20)10-24-18(29)14-3-4-17-16(9-14)26-19(30)28(17)2/h3-4,9,11,13H,5-8,10,12H2,1-2H3,(H,24,29)(H,26,30)
InChIKeyYHRXSHBWDAJWJN-UHFFFAOYSA-N
XLogP3.51
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4,4-difluorocyclohexyl)methyl-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[[2-[(4,4-difluorocyclohexyl)methyl-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide (CID 174276325) is N-[[2-[(4,4-difluorocyclohexyl)methyl-methylamino]-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)methyl-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[[2-[(4,4-difluorocyclohexyl)methyl-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide is CN(CC1CCC(F)(F)CC1)c1ncc(CNC(=O)c2ccc3c(c2)[nH]c(=O)n3C)s1.
What is the InChIKey of N-[[2-[(4,4-difluorocyclohexyl)methyl-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide?
The InChIKey is YHRXSHBWDAJWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O2S/c1-27(12-13-5-7-21(22,23)8-6-13)20-25-11-15(31-20)10-24-18(29)14-3-4-17-16(9-14)26-19(30)28(17)2/h3-4,9,11,13H,5-8,10,12H2,1-2H3,(H,24,29)(H,26,30).
What are the key properties of N-[[2-[(4,4-difluorocyclohexyl)methyl-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide?
N-[[2-[(4,4-difluorocyclohexyl)methyl-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4,4-difluorocyclohexyl)methyl-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 174276325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).