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

C19H26Cl2N4O2S — CID 118304264

IUPAC4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride
SMILESCc1nnc(NC(=O)c2ccc(C)c([C@@H]3C[C@H]3NC3CCOCC3)c2)s1.Cl.Cl
InChIInChI=1S/C19H24N4O2S.2ClH/c1-11-3-4-13(18(24)21-19-23-22-12(2)26-19)9-15(11)16-10-17(16)20-14-5-7-25-8-6-14;;/h3-4,9,14,16-17,20H,5-8,10H2,1-2H3,(H,21,23,24);2*1H/t16-,17+;;/m0../s1
InChIKeyCLMRWOQQAAMXAW-UXHRTOHASA-N
MW445.42 g/mol
LogP3.88
Rot. Bonds5

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

4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride (PubChem CID 118304264) has the molecular formula C19H26Cl2N4O2S and a molecular weight of 445.42 g/mol. Its IUPAC name is 4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride.

Molecular Properties

Compound Name4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride
PubChem CID118304264
Molecular FormulaC19H26Cl2N4O2S
Molecular Weight445.42 g/mol
Exact Mass444.12
IUPAC Name4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride
SMILESCc1nnc(NC(=O)c2ccc(C)c([C@@H]3C[C@H]3NC3CCOCC3)c2)s1.Cl.Cl
InChIInChI=1S/C19H24N4O2S.2ClH/c1-11-3-4-13(18(24)21-19-23-22-12(2)26-19)9-15(11)16-10-17(16)20-14-5-7-25-8-6-14;;/h3-4,9,14,16-17,20H,5-8,10H2,1-2H3,(H,21,23,24);2*1H/t16-,17+;;/m0../s1
InChIKeyCLMRWOQQAAMXAW-UXHRTOHASA-N
XLogP3.88
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-4-methyl-N-(oxan-4-yl)benzamide;hydrochloride
CID 118304183
3-[2-(cyclopropylmethylamino)cyclopropyl]-4-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 118304346
4-[2-[(3-aminocyclobutyl)amino]cyclopropyl]-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 118433327
5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride
CID 118304597
4-hydroxy-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 113357489
4-[(1S,2R)-2-(cyclobutylamino)cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide;sulfuric acid
CID 118433215
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 847128
5-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride
CID 118304610
2,3-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)quinoxaline-6-carboxamide
CID 16644458
4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 676913

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride?
The IUPAC name of 4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride (CID 118304264) is 4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride.
What is the SMILES notation for 4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride?
The canonical SMILES for 4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride is Cc1nnc(NC(=O)c2ccc(C)c([C@@H]3C[C@H]3NC3CCOCC3)c2)s1.Cl.Cl.
What is the InChIKey of 4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride?
The InChIKey is CLMRWOQQAAMXAW-UXHRTOHASA-N. The full InChI is InChI=1S/C19H24N4O2S.2ClH/c1-11-3-4-13(18(24)21-19-23-22-12(2)26-19)9-15(11)16-10-17(16)20-14-5-7-25-8-6-14;;/h3-4,9,14,16-17,20H,5-8,10H2,1-2H3,(H,21,23,24);2*1H/t16-,17+;;/m0../s1.
What are the key properties of 4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride?
4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride has a molecular weight of 445.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride is sourced from PubChem (CID 118304264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).