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

C20H26Cl2F2N4O2S — CID 118304610

IUPAC5-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride
SMILESCOc1ccc([C@@H]2C[C@H]2NC2CCC(F)(F)CC2)cc1C(=O)Nc1nnc(C)s1.Cl.Cl
InChIInChI=1S/C20H24F2N4O2S.2ClH/c1-11-25-26-19(29-11)24-18(27)15-9-12(3-4-17(15)28-2)14-10-16(14)23-13-5-7-20(21,22)8-6-13;;/h3-4,9,13-14,16,23H,5-8,10H2,1-2H3,(H,24,26,27);2*1H/t14-,16+;;/m0../s1
InChIKeyANJMMGKVKBFZQN-HSAGCVDLSA-N
MW495.42 g/mol
LogP4.97
Rot. Bonds6

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

5-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride (PubChem CID 118304610) has the molecular formula C20H26Cl2F2N4O2S and a molecular weight of 495.42 g/mol. Its IUPAC name is 5-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride.

Molecular Properties

Compound Name5-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride
PubChem CID118304610
Molecular FormulaC20H26Cl2F2N4O2S
Molecular Weight495.42 g/mol
Exact Mass494.11
IUPAC Name5-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride
SMILESCOc1ccc([C@@H]2C[C@H]2NC2CCC(F)(F)CC2)cc1C(=O)Nc1nnc(C)s1.Cl.Cl
InChIInChI=1S/C20H24F2N4O2S.2ClH/c1-11-25-26-19(29-11)24-18(27)15-9-12(3-4-17(15)28-2)14-10-16(14)23-13-5-7-20(21,22)8-6-13;;/h3-4,9,13-14,16,23H,5-8,10H2,1-2H3,(H,24,26,27);2*1H/t14-,16+;;/m0../s1
InChIKeyANJMMGKVKBFZQN-HSAGCVDLSA-N
XLogP4.97
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride with MolForge

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Related Compounds

5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride
CID 118304597
5-(2-aminocyclopropyl)-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride
CID 118304626
1-[5-[2-(cyclopropylmethylamino)cyclopropyl]-2-methoxyphenyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone
CID 158474790
4-[(1S,2R)-2-(cyclobutylamino)cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide;sulfuric acid
CID 118433215
(E)-but-2-enedioic acid;N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide
CID 118304676
4-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 118433005
4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride
CID 118304264
3-[2-(cyclopropylmethylamino)cyclopropyl]-4-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 118304346
5-chloro-2-methoxy-N-[5-(1-methylcyclopropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 67545332
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]naphthalene-1-carboxamide
CID 118432647
N-(5-amino-1,3,4-thiadiazol-2-yl)-5-chloro-2-methoxybenzamide
CID 79516243
cyclopropylmethyl-[(1R,2S)-2-[4-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid
CID 118304287

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride?
The IUPAC name of 5-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride (CID 118304610) is 5-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride.
What is the SMILES notation for 5-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride?
The canonical SMILES for 5-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride is COc1ccc([C@@H]2C[C@H]2NC2CCC(F)(F)CC2)cc1C(=O)Nc1nnc(C)s1.Cl.Cl.
What is the InChIKey of 5-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride?
The InChIKey is ANJMMGKVKBFZQN-HSAGCVDLSA-N. The full InChI is InChI=1S/C20H24F2N4O2S.2ClH/c1-11-25-26-19(29-11)24-18(27)15-9-12(3-4-17(15)28-2)14-10-16(14)23-13-5-7-20(21,22)8-6-13;;/h3-4,9,13-14,16,23H,5-8,10H2,1-2H3,(H,24,26,27);2*1H/t14-,16+;;/m0../s1.
What are the key properties of 5-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride?
5-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride has a molecular weight of 495.42 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride is sourced from PubChem (CID 118304610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).