3-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2-methyl-1,3-thiazol-5-yl)benzamide;dihydrochloride

C20H25Cl2F2N3OS — CID 118305202

IUPAC3-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2-methyl-1,3-thiazol-5-yl)benzamide;dihydrochloride
SMILESCc1ncc(NC(=O)c2cccc([C@@H]3C[C@H]3NC3CCC(F)(F)CC3)c2)s1.Cl.Cl
InChIInChI=1S/C20H23F2N3OS.2ClH/c1-12-23-11-18(27-12)25-19(26)14-4-2-3-13(9-14)16-10-17(16)24-15-5-7-20(21,22)8-6-15;;/h2-4,9,11,15-17,24H,5-8,10H2,1H3,(H,25,26);2*1H/t16-,17+;;/m0../s1
InChIKeyDCQHYNMMMMNMHE-UXHRTOHASA-N
MW464.41 g/mol
LogP5.57
Rot. Bonds5

About 3-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2-methyl-1,3-thiazol-5-yl)benzamide;dihydrochloride

3-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2-methyl-1,3-thiazol-5-yl)benzamide;dihydrochloride (PubChem CID 118305202) has the molecular formula C20H25Cl2F2N3OS and a molecular weight of 464.41 g/mol. Its IUPAC name is 3-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2-methyl-1,3-thiazol-5-yl)benzamide;dihydrochloride.

Molecular Properties

Compound Name3-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2-methyl-1,3-thiazol-5-yl)benzamide;dihydrochloride
PubChem CID118305202
Molecular FormulaC20H25Cl2F2N3OS
Molecular Weight464.41 g/mol
Exact Mass463.11
IUPAC Name3-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2-methyl-1,3-thiazol-5-yl)benzamide;dihydrochloride
SMILESCc1ncc(NC(=O)c2cccc([C@@H]3C[C@H]3NC3CCC(F)(F)CC3)c2)s1.Cl.Cl
InChIInChI=1S/C20H23F2N3OS.2ClH/c1-12-23-11-18(27-12)25-19(26)14-4-2-3-13(9-14)16-10-17(16)24-15-5-7-20(21,22)8-6-15;;/h2-4,9,11,15-17,24H,5-8,10H2,1H3,(H,25,26);2*1H/t16-,17+;;/m0../s1
InChIKeyDCQHYNMMMMNMHE-UXHRTOHASA-N
XLogP5.57
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.41
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3,5-dimethylbenzoyl)amino]-2-methyl-N-(2-methyl-1,3-thiazol-5-yl)benzamide
CID 23629682
2-Methyl-N-(2-methyl-thiazol-5-yl)-5-(3-trifluoromethyl-benzoylamino)-benzamide
CID 23630124
N-[1-[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide
CID 56924921
N-(2-methyl-1,3-thiazol-5-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide
CID 118304877
N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-2,6-dimethylbenzamide
CID 118289542
3-(trans-2-((4,4-difluorocyclohexyl)-amino)cyclopropyl)-N-(2-methyl-1,3-thiazol-5-yl)benzamide dihydrochloride
CID 118303965
3-(trans-2-((1-acetylpiperidin-4-yl)amino)cyclopropyl)-N-(2-(4-fluorophenyl)-1,3-thiazol-5-yl)benzamide dihydrochloride
CID 118304404
4-fluoro-N-(2-oxo-2-(phenyl(thiazol-2-yl)methylamino)ethyl)benzamide
CID 44579234
N-[1-(dimethylamino)propan-2-yl]-3-(4-methylphenyl)-5-(1,3-thiazol-2-yl)benzamide
CID 25167491
N-butan-2-yl-3-(4-methylphenyl)-5-(1,3-thiazol-2-yl)benzamide
CID 59432567
3-(trans-2-(cyclobutyl-amino)cyclopropyl)-N-(2-methyl-1,3-thiazol-5-yl)benzamide dihydrochloride
CID 117886275
3-(trans-2-((cyclopropylmethyl)-amino)cyclopropyl)-N-(2-methyl-1,3-thiazol-5-yl)benzamide dihydrochloride
CID 118304489

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2-methyl-1,3-thiazol-5-yl)benzamide;dihydrochloride?
The IUPAC name of 3-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2-methyl-1,3-thiazol-5-yl)benzamide;dihydrochloride (CID 118305202) is 3-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2-methyl-1,3-thiazol-5-yl)benzamide;dihydrochloride.
What is the SMILES notation for 3-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2-methyl-1,3-thiazol-5-yl)benzamide;dihydrochloride?
The canonical SMILES for 3-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2-methyl-1,3-thiazol-5-yl)benzamide;dihydrochloride is Cc1ncc(NC(=O)c2cccc([C@@H]3C[C@H]3NC3CCC(F)(F)CC3)c2)s1.Cl.Cl.
What is the InChIKey of 3-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2-methyl-1,3-thiazol-5-yl)benzamide;dihydrochloride?
The InChIKey is DCQHYNMMMMNMHE-UXHRTOHASA-N. The full InChI is InChI=1S/C20H23F2N3OS.2ClH/c1-12-23-11-18(27-12)25-19(26)14-4-2-3-13(9-14)16-10-17(16)24-15-5-7-20(21,22)8-6-15;;/h2-4,9,11,15-17,24H,5-8,10H2,1H3,(H,25,26);2*1H/t16-,17+;;/m0../s1.
What are the key properties of 3-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2-methyl-1,3-thiazol-5-yl)benzamide;dihydrochloride?
3-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2-methyl-1,3-thiazol-5-yl)benzamide;dihydrochloride has a molecular weight of 464.41 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2-methyl-1,3-thiazol-5-yl)benzamide;dihydrochloride is sourced from PubChem (CID 118305202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).