5-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2-fluorobenzamide

C19H23ClFN3OS — CID 142787976

IUPAC5-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2-fluorobenzamide
SMILESCc1nc(NCC2CCC(c3cc(Cl)cc(C(N)=O)c3F)CC2)sc1C
InChIInChI=1S/C19H23ClFN3OS/c1-10-11(2)26-19(24-10)23-9-12-3-5-13(6-4-12)15-7-14(20)8-16(17(15)21)18(22)25/h7-8,12-13H,3-6,9H2,1-2H3,(H2,22,25)(H,23,24)
InChIKeyFBLPVBKDWRYDLS-UHFFFAOYSA-N
MW395.93 g/mol
LogP5.04
Rot. Bonds5

About 5-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2-fluorobenzamide

5-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2-fluorobenzamide (PubChem CID 142787976) has the molecular formula C19H23ClFN3OS and a molecular weight of 395.93 g/mol. Its IUPAC name is 5-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2-fluorobenzamide
PubChem CID142787976
Molecular FormulaC19H23ClFN3OS
Molecular Weight395.93 g/mol
Exact Mass395.12
IUPAC Name5-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2-fluorobenzamide
SMILESCc1nc(NCC2CCC(c3cc(Cl)cc(C(N)=O)c3F)CC2)sc1C
InChIInChI=1S/C19H23ClFN3OS/c1-10-11(2)26-19(24-10)23-9-12-3-5-13(6-4-12)15-7-14(20)8-16(17(15)21)18(22)25/h7-8,12-13H,3-6,9H2,1-2H3,(H2,22,25)(H,23,24)
InChIKeyFBLPVBKDWRYDLS-UHFFFAOYSA-N
XLogP5.04
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2-fluorobenzamide?
The IUPAC name of 5-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2-fluorobenzamide (CID 142787976) is 5-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2-fluorobenzamide.
What is the SMILES notation for 5-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2-fluorobenzamide?
The canonical SMILES for 5-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2-fluorobenzamide is Cc1nc(NCC2CCC(c3cc(Cl)cc(C(N)=O)c3F)CC2)sc1C.
What is the InChIKey of 5-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2-fluorobenzamide?
The InChIKey is FBLPVBKDWRYDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN3OS/c1-10-11(2)26-19(24-10)23-9-12-3-5-13(6-4-12)15-7-14(20)8-16(17(15)21)18(22)25/h7-8,12-13H,3-6,9H2,1-2H3,(H2,22,25)(H,23,24).
What are the key properties of 5-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2-fluorobenzamide?
5-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2-fluorobenzamide has a molecular weight of 395.93 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2-fluorobenzamide is sourced from PubChem (CID 142787976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).