3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

C19H22F2N4OS — CID 118304660

IUPAC3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1nnc(NC(=O)c2cccc(C3CC3NC3CCC(F)(F)CC3)c2)s1
InChIInChI=1S/C19H22F2N4OS/c1-11-24-25-18(27-11)23-17(26)13-4-2-3-12(9-13)15-10-16(15)22-14-5-7-19(20,21)8-6-14/h2-4,9,14-16,22H,5-8,10H2,1H3,(H,23,25,26)
InChIKeyFMRLDWOFEYCIMT-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.12
Rot. Bonds5

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

3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 118304660) has the molecular formula C19H22F2N4OS and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID118304660
Molecular FormulaC19H22F2N4OS
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1nnc(NC(=O)c2cccc(C3CC3NC3CCC(F)(F)CC3)c2)s1
InChIInChI=1S/C19H22F2N4OS/c1-11-24-25-18(27-11)23-17(26)13-4-2-3-12(9-13)15-10-16(15)22-14-5-7-19(20,21)8-6-14/h2-4,9,14-16,22H,5-8,10H2,1H3,(H,23,25,26)
InChIKeyFMRLDWOFEYCIMT-UHFFFAOYSA-N
XLogP4.12
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-Benzyl-[1,3,4]thiadiazol-2-yl)-3-methyl-benzamide
CID 832881
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]cyclohexyl]benzamide
CID 46852579
N-(5-Cyclopropylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-3-methyl-benzamide
CID 1462698
3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide
CID 2089556
4-tert-butyl-N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2126511
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenyl-3-[(trifluoroacetyl)amino]propanamide
CID 4641343
3-phenyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-3-[(trifluoroacetyl)amino]propanamide
CID 5028285
US9938267, Cmpd ID 624
CID 89596765
N-[1-[3-[2-[[1-amino-4-imino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octylidene]amino]-2-oxoethyl]phenyl]ethyl]-3,3,3-trifluoropropanamide
CID 91663791
5-(trans-2-(cyclobutylamino)-cyclopropyl)-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide dihydrochloride
CID 118304414
5-(trans-2-((4,4-difluorocyclohexyl)-amino)cyclopropyl)-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide dihydrochloride
CID 118304598
5-(trans-2--((cyclopropylmethyl)-amino)cyclopropyl)-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide dihydrochloride
CID 118304831

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide (CID 118304660) is 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide is Cc1nnc(NC(=O)c2cccc(C3CC3NC3CCC(F)(F)CC3)c2)s1.
What is the InChIKey of 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is FMRLDWOFEYCIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4OS/c1-11-24-25-18(27-11)23-17(26)13-4-2-3-12(9-13)15-10-16(15)22-14-5-7-19(20,21)8-6-14/h2-4,9,14-16,22H,5-8,10H2,1H3,(H,23,25,26).
What are the key properties of 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 392.48 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 118304660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).