(5R)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide

C16H23FN2O2S — CID 99794946

IUPAC(5R)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)N2CCSCC[C@H]2C)cc1F
InChIInChI=1S/C16H23FN2O2S/c1-11-6-8-22-9-7-19(11)16(20)18-12(2)13-4-5-15(21-3)14(17)10-13/h4-5,10-12H,6-9H2,1-3H3,(H,18,20)/t11-,12-/m1/s1
InChIKeyOZHXMRVZCMVXAH-VXGBXAGGSA-N
MW326.44 g/mol
LogP3.43
Rot. Bonds3

About (5R)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide

(5R)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide (PubChem CID 99794946) has the molecular formula C16H23FN2O2S and a molecular weight of 326.44 g/mol. Its IUPAC name is (5R)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(5R)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide
PubChem CID99794946
Molecular FormulaC16H23FN2O2S
Molecular Weight326.44 g/mol
Exact Mass326.15
IUPAC Name(5R)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)N2CCSCC[C@H]2C)cc1F
InChIInChI=1S/C16H23FN2O2S/c1-11-6-8-22-9-7-19(11)16(20)18-12(2)13-4-5-15(21-3)14(17)10-13/h4-5,10-12H,6-9H2,1-3H3,(H,18,20)/t11-,12-/m1/s1
InChIKeyOZHXMRVZCMVXAH-VXGBXAGGSA-N
XLogP3.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-1,4-dicarboxamide
CID 94492379
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methoxy-4-methylpiperidine-1-carboxamide
CID 119034624
1-cyclopentyl-3-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 38163692
cis-(1S,2R)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 51708004
(9aS)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 129423824
1-cyclohexyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 47010316
1-(3-fluoro-4-methoxyphenyl)-N-(2-thiomorpholin-4-ylethyl)ethanamine
CID 103783201
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1-hydroxypropan-2-yl)urea
CID 110892876
(2R)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 103794212
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 66421239
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-2-carboxamide
CID 43709599
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(2-propan-2-yloxolan-3-yl)methyl]urea
CID 71977305

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide?
The IUPAC name of (5R)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide (CID 99794946) is (5R)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (5R)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (5R)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide is COc1ccc([C@@H](C)NC(=O)N2CCSCC[C@H]2C)cc1F.
What is the InChIKey of (5R)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide?
The InChIKey is OZHXMRVZCMVXAH-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H23FN2O2S/c1-11-6-8-22-9-7-19(11)16(20)18-12(2)13-4-5-15(21-3)14(17)10-13/h4-5,10-12H,6-9H2,1-3H3,(H,18,20)/t11-,12-/m1/s1.
What are the key properties of (5R)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide?
(5R)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide has a molecular weight of 326.44 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 99794946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).