N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(1,4-thiazepan-4-yl)benzamide

C18H17ClF2N2OS — CID 144890778

IUPACN-(3-chloro-4-fluorophenyl)-4-fluoro-3-(1,4-thiazepan-4-yl)benzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(N2CCCSCC2)c1
InChIInChI=1S/C18H17ClF2N2OS/c19-14-11-13(3-5-15(14)20)22-18(24)12-2-4-16(21)17(10-12)23-6-1-8-25-9-7-23/h2-5,10-11H,1,6-9H2,(H,22,24)
InChIKeyCODJMUURECSNJN-UHFFFAOYSA-N
MW382.86 g/mol
LogP4.81
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(1,4-thiazepan-4-yl)benzamide

N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(1,4-thiazepan-4-yl)benzamide (PubChem CID 144890778) has the molecular formula C18H17ClF2N2OS and a molecular weight of 382.86 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(1,4-thiazepan-4-yl)benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-fluoro-3-(1,4-thiazepan-4-yl)benzamide
PubChem CID144890778
Molecular FormulaC18H17ClF2N2OS
Molecular Weight382.86 g/mol
Exact Mass382.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-fluoro-3-(1,4-thiazepan-4-yl)benzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(N2CCCSCC2)c1
InChIInChI=1S/C18H17ClF2N2OS/c19-14-11-13(3-5-15(14)20)22-18(24)12-2-4-16(21)17(10-12)23-6-1-8-25-9-7-23/h2-5,10-11H,1,6-9H2,(H,22,24)
InChIKeyCODJMUURECSNJN-UHFFFAOYSA-N
XLogP4.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-3-methylazepan-1-yl)-4-fluorobenzamide
CID 144890862
4-[(3-chloro-4-fluorophenyl)carbamoyl]benzoic acid
CID 43386528
N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 7668668
N-(3-chloro-4-fluorophenyl)-4-(2-fluoroethyl)-3-(4-hydroxyazepan-1-yl)benzamide;formaldehyde
CID 144890678
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide
CID 833887
4-chloro-N-(3-chloro-4-fluorophenyl)-3-sulfanylbenzamide
CID 167246589
3-(azepane-1-carbonyl)-N-(3-chloro-4-fluorophenyl)benzamide
CID 109056705
3,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 38117000
N-(3-chloro-4-thiomorpholin-4-ylphenyl)-2-phenylpyrimidine-5-carboxamide
CID 51129835
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-methylbenzamide;formaldehyde
CID 144890602
N-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)benzamide
CID 2083480
N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
CID 108987923

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(1,4-thiazepan-4-yl)benzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(1,4-thiazepan-4-yl)benzamide (CID 144890778) is N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(1,4-thiazepan-4-yl)benzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(1,4-thiazepan-4-yl)benzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(1,4-thiazepan-4-yl)benzamide is O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(N2CCCSCC2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(1,4-thiazepan-4-yl)benzamide?
The InChIKey is CODJMUURECSNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N2OS/c19-14-11-13(3-5-15(14)20)22-18(24)12-2-4-16(21)17(10-12)23-6-1-8-25-9-7-23/h2-5,10-11H,1,6-9H2,(H,22,24).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(1,4-thiazepan-4-yl)benzamide?
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(1,4-thiazepan-4-yl)benzamide has a molecular weight of 382.86 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(1,4-thiazepan-4-yl)benzamide is sourced from PubChem (CID 144890778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).