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

C19H27FN2OS — CID 90630390

IUPACN-cycloheptyl-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(NC1CCCCCC1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C19H27FN2OS/c20-17-10-6-5-9-16(17)18-11-12-22(13-14-24-18)19(23)21-15-7-3-1-2-4-8-15/h5-6,9-10,15,18H,1-4,7-8,11-14H2,(H,21,23)
InChIKeyRQJQXSYPMUFANL-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.74
Rot. Bonds2

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

N-cycloheptyl-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide (PubChem CID 90630390) has the molecular formula C19H27FN2OS and a molecular weight of 350.50 g/mol. Its IUPAC name is N-cycloheptyl-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide
PubChem CID90630390
Molecular FormulaC19H27FN2OS
Molecular Weight350.50 g/mol
Exact Mass350.18
IUPAC NameN-cycloheptyl-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(NC1CCCCCC1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C19H27FN2OS/c20-17-10-6-5-9-16(17)18-11-12-22(13-14-24-18)19(23)21-15-7-3-1-2-4-8-15/h5-6,9-10,15,18H,1-4,7-8,11-14H2,(H,21,23)
InChIKeyRQJQXSYPMUFANL-UHFFFAOYSA-N
XLogP4.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-(2-chlorophenyl)-N-cyclohexyl-1,4-thiazepane-4-carboxamide
CID 90629870
N-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide
CID 90631925
N-cyclohexyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90632960
N-(2-chloroethyl)-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide
CID 90630386
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one
CID 90630057
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone
CID 90630207
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-propan-2-ylcyclohexyl)methanone
CID 121163657
N-cyclohexyl-4-(2,6-difluorobenzoyl)piperazine-1-carboxamide
CID 47784765
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90630089
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone
CID 90630265
N-cycloheptyl-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107381
4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1,3-dihydroimidazol-2-one
CID 90630245

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-cycloheptyl-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide (CID 90630390) is N-cycloheptyl-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-cycloheptyl-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-cycloheptyl-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide is O=C(NC1CCCCCC1)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of N-cycloheptyl-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is RQJQXSYPMUFANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2OS/c20-17-10-6-5-9-16(17)18-11-12-22(13-14-24-18)19(23)21-15-7-3-1-2-4-8-15/h5-6,9-10,15,18H,1-4,7-8,11-14H2,(H,21,23).
What are the key properties of N-cycloheptyl-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide?
N-cycloheptyl-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 350.50 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90630390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).