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

C20H23F2N5O2S — CID 174276173

IUPACN-[[2-[(4,4-difluorocyclohexyl)-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCN(c1ncc(CNC(=O)c2ccc3c(c2)[nH]c(=O)n3C)s1)C1CCC(F)(F)CC1
InChIInChI=1S/C20H23F2N5O2S/c1-26(13-5-7-20(21,22)8-6-13)19-24-11-14(30-19)10-23-17(28)12-3-4-16-15(9-12)25-18(29)27(16)2/h3-4,9,11,13H,5-8,10H2,1-2H3,(H,23,28)(H,25,29)
InChIKeyOKENZHJLBNUUHP-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.27
Rot. Bonds5

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

N-[[2-[(4,4-difluorocyclohexyl)-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide (PubChem CID 174276173) has the molecular formula C20H23F2N5O2S and a molecular weight of 435.50 g/mol. Its IUPAC name is N-[[2-[(4,4-difluorocyclohexyl)-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-[(4,4-difluorocyclohexyl)-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide
PubChem CID174276173
Molecular FormulaC20H23F2N5O2S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC NameN-[[2-[(4,4-difluorocyclohexyl)-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCN(c1ncc(CNC(=O)c2ccc3c(c2)[nH]c(=O)n3C)s1)C1CCC(F)(F)CC1
InChIInChI=1S/C20H23F2N5O2S/c1-26(13-5-7-20(21,22)8-6-13)19-24-11-14(30-19)10-23-17(28)12-3-4-16-15(9-12)25-18(29)27(16)2/h3-4,9,11,13H,5-8,10H2,1-2H3,(H,23,28)(H,25,29)
InChIKeyOKENZHJLBNUUHP-UHFFFAOYSA-N
XLogP3.27
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.27
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)-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[[2-[(4,4-difluorocyclohexyl)-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide (CID 174276173) is N-[[2-[(4,4-difluorocyclohexyl)-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)-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[[2-[(4,4-difluorocyclohexyl)-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide is CN(c1ncc(CNC(=O)c2ccc3c(c2)[nH]c(=O)n3C)s1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[[2-[(4,4-difluorocyclohexyl)-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide?
The InChIKey is OKENZHJLBNUUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O2S/c1-26(13-5-7-20(21,22)8-6-13)19-24-11-14(30-19)10-23-17(28)12-3-4-16-15(9-12)25-18(29)27(16)2/h3-4,9,11,13H,5-8,10H2,1-2H3,(H,23,28)(H,25,29).
What are the key properties of N-[[2-[(4,4-difluorocyclohexyl)-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide?
N-[[2-[(4,4-difluorocyclohexyl)-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide has a molecular weight of 435.50 g/mol, XLogP of 3.27, 5 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)-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 174276173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).