N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-[1-(1,3-thiazol-2-yl)ethyl]butanediamide

C16H17ClFN3O2S — CID 50974207

IUPACN-(3-chloro-4-fluorophenyl)-N'-methyl-N'-[1-(1,3-thiazol-2-yl)ethyl]butanediamide
SMILESCC(c1nccs1)N(C)C(=O)CCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H17ClFN3O2S/c1-10(16-19-7-8-24-16)21(2)15(23)6-5-14(22)20-11-3-4-13(18)12(17)9-11/h3-4,7-10H,5-6H2,1-2H3,(H,20,22)
InChIKeyZVPXIPDUDSZACJ-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.87
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-[1-(1,3-thiazol-2-yl)ethyl]butanediamide

N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-[1-(1,3-thiazol-2-yl)ethyl]butanediamide (PubChem CID 50974207) has the molecular formula C16H17ClFN3O2S and a molecular weight of 369.85 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-[1-(1,3-thiazol-2-yl)ethyl]butanediamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-N'-methyl-N'-[1-(1,3-thiazol-2-yl)ethyl]butanediamide
PubChem CID50974207
Molecular FormulaC16H17ClFN3O2S
Molecular Weight369.85 g/mol
Exact Mass369.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-N'-methyl-N'-[1-(1,3-thiazol-2-yl)ethyl]butanediamide
SMILESCC(c1nccs1)N(C)C(=O)CCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H17ClFN3O2S/c1-10(16-19-7-8-24-16)21(2)15(23)6-5-14(22)20-11-3-4-13(18)12(17)9-11/h3-4,7-10H,5-6H2,1-2H3,(H,20,22)
InChIKeyZVPXIPDUDSZACJ-UHFFFAOYSA-N
XLogP3.87
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-[1-(1,3-thiazol-2-yl)ethyl]butanediamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-[1-(1,3-thiazol-2-yl)ethyl]butanediamide (CID 50974207) is N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-[1-(1,3-thiazol-2-yl)ethyl]butanediamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-[1-(1,3-thiazol-2-yl)ethyl]butanediamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-[1-(1,3-thiazol-2-yl)ethyl]butanediamide is CC(c1nccs1)N(C)C(=O)CCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-[1-(1,3-thiazol-2-yl)ethyl]butanediamide?
The InChIKey is ZVPXIPDUDSZACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O2S/c1-10(16-19-7-8-24-16)21(2)15(23)6-5-14(22)20-11-3-4-13(18)12(17)9-11/h3-4,7-10H,5-6H2,1-2H3,(H,20,22).
What are the key properties of N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-[1-(1,3-thiazol-2-yl)ethyl]butanediamide?
N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-[1-(1,3-thiazol-2-yl)ethyl]butanediamide has a molecular weight of 369.85 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-[1-(1,3-thiazol-2-yl)ethyl]butanediamide is sourced from PubChem (CID 50974207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).