N-(2-chloroethyl)-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide

C14H18ClFN2OS — CID 90630386

IUPACN-(2-chloroethyl)-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(NCCCl)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C14H18ClFN2OS/c15-6-7-17-14(19)18-8-5-13(20-10-9-18)11-3-1-2-4-12(11)16/h1-4,13H,5-10H2,(H,17,19)
InChIKeyDYSJBHFCSVTTRP-UHFFFAOYSA-N
MW316.83 g/mol
LogP3.25
Rot. Bonds3

About N-(2-chloroethyl)-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide

N-(2-chloroethyl)-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide (PubChem CID 90630386) has the molecular formula C14H18ClFN2OS and a molecular weight of 316.83 g/mol. Its IUPAC name is N-(2-chloroethyl)-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide
PubChem CID90630386
Molecular FormulaC14H18ClFN2OS
Molecular Weight316.83 g/mol
Exact Mass316.08
IUPAC NameN-(2-chloroethyl)-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(NCCCl)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C14H18ClFN2OS/c15-6-7-17-14(19)18-8-5-13(20-10-9-18)11-3-1-2-4-12(11)16/h1-4,13H,5-10H2,(H,17,19)
InChIKeyDYSJBHFCSVTTRP-UHFFFAOYSA-N
XLogP3.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-cycloheptyl-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide
CID 90630390
7-(2,5-difluorophenyl)-N-(3-phenylpropyl)-1,4-thiazepane-4-carboxamide
CID 90631920
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one
CID 90630057
N-benzyl-7-(2-chlorophenyl)-1,4-thiazepane-4-carboxamide
CID 90629887
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone
CID 121163652
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone
CID 90630207
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-5-phenylpentan-1-one
CID 121163662
2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631129
1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
CID 99878582
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-propan-2-ylcyclohexyl)methanone
CID 121163657
6-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione
CID 90630246
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90630089

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-(2-chloroethyl)-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide (CID 90630386) is N-(2-chloroethyl)-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide is O=C(NCCCl)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of N-(2-chloroethyl)-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is DYSJBHFCSVTTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2OS/c15-6-7-17-14(19)18-8-5-13(20-10-9-18)11-3-1-2-4-12(11)16/h1-4,13H,5-10H2,(H,17,19).
What are the key properties of N-(2-chloroethyl)-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide?
N-(2-chloroethyl)-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 316.83 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90630386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).