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

C19H21F3N4OS — CID 118304598

IUPAC5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1nnc(NC(=O)c2cc(C3CC3NC3CCC(F)(F)CC3)ccc2F)s1
InChIInChI=1S/C19H21F3N4OS/c1-10-25-26-18(28-10)24-17(27)14-8-11(2-3-15(14)20)13-9-16(13)23-12-4-6-19(21,22)7-5-12/h2-3,8,12-13,16,23H,4-7,9H2,1H3,(H,24,26,27)
InChIKeyONWSNDOWFQNNLV-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.26
Rot. Bonds5

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

5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 118304598) has the molecular formula C19H21F3N4OS and a molecular weight of 410.47 g/mol. Its IUPAC name is 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID118304598
Molecular FormulaC19H21F3N4OS
Molecular Weight410.47 g/mol
Exact Mass410.14
IUPAC Name5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1nnc(NC(=O)c2cc(C3CC3NC3CCC(F)(F)CC3)ccc2F)s1
InChIInChI=1S/C19H21F3N4OS/c1-10-25-26-18(28-10)24-17(27)14-8-11(2-3-15(14)20)13-9-16(13)23-12-4-6-19(21,22)7-5-12/h2-3,8,12-13,16,23H,4-7,9H2,1H3,(H,24,26,27)
InChIKeyONWSNDOWFQNNLV-UHFFFAOYSA-N
XLogP4.26
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide (CID 118304598) is 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide is Cc1nnc(NC(=O)c2cc(C3CC3NC3CCC(F)(F)CC3)ccc2F)s1.
What is the InChIKey of 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is ONWSNDOWFQNNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4OS/c1-10-25-26-18(28-10)24-17(27)14-8-11(2-3-15(14)20)13-9-16(13)23-12-4-6-19(21,22)7-5-12/h2-3,8,12-13,16,23H,4-7,9H2,1H3,(H,24,26,27).
What are the key properties of 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 410.47 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 118304598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).