N-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide

C17H22F2N2OS — CID 90631925

IUPACN-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(NC1CCCC1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H22F2N2OS/c18-12-5-6-15(19)14(11-12)16-7-8-21(9-10-23-16)17(22)20-13-3-1-2-4-13/h5-6,11,13,16H,1-4,7-10H2,(H,20,22)
InChIKeyPZXYDKYJUUIPHA-UHFFFAOYSA-N
MW340.44 g/mol
LogP4.10
Rot. Bonds2

About N-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide

N-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide (PubChem CID 90631925) has the molecular formula C17H22F2N2OS and a molecular weight of 340.44 g/mol. Its IUPAC name is N-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide
PubChem CID90631925
Molecular FormulaC17H22F2N2OS
Molecular Weight340.44 g/mol
Exact Mass340.14
IUPAC NameN-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(NC1CCCC1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H22F2N2OS/c18-12-5-6-15(19)14(11-12)16-7-8-21(9-10-23-16)17(22)20-13-3-1-2-4-13/h5-6,11,13,16H,1-4,7-10H2,(H,20,22)
InChIKeyPZXYDKYJUUIPHA-UHFFFAOYSA-N
XLogP4.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-cycloheptyl-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide
CID 90630390
2-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631623
7-(2,5-difluorophenyl)-N-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90631895
2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631618
7-(2,5-difluorophenyl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90631907
7-(2-chlorophenyl)-N-cyclohexyl-1,4-thiazepane-4-carboxamide
CID 90629870
7-(2,5-difluorophenyl)-N-(3-phenylpropyl)-1,4-thiazepane-4-carboxamide
CID 90631920
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one
CID 90631613
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone
CID 90631750
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 90631702
N-cyclopentyl-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide
CID 110812430
5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 90631559

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide (CID 90631925) is N-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide is O=C(NC1CCCC1)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of N-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is PZXYDKYJUUIPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2OS/c18-12-5-6-15(19)14(11-12)16-7-8-21(9-10-23-16)17(22)20-13-3-1-2-4-13/h5-6,11,13,16H,1-4,7-10H2,(H,20,22).
What are the key properties of N-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide?
N-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 340.44 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90631925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).