(1S,7R)-N-(2-fluoro-4-methylphenyl)-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide

C14H19FN2O2S — CID 124885359

IUPAC(1S,7R)-N-(2-fluoro-4-methylphenyl)-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](C)[S@@](=O)CC2)c(F)c1
InChIInChI=1S/C14H19FN2O2S/c1-10-3-4-13(12(15)9-10)16-14(18)17-6-5-11(2)20(19)8-7-17/h3-4,9,11H,5-8H2,1-2H3,(H,16,18)/t11-,20+/m1/s1
InChIKeyYBNZBSQMDAWRRZ-GIPWTMENSA-N
MW298.38 g/mol
LogP2.51
Rot. Bonds1

About (1S,7R)-N-(2-fluoro-4-methylphenyl)-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide

(1S,7R)-N-(2-fluoro-4-methylphenyl)-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide (PubChem CID 124885359) has the molecular formula C14H19FN2O2S and a molecular weight of 298.38 g/mol. Its IUPAC name is (1S,7R)-N-(2-fluoro-4-methylphenyl)-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(1S,7R)-N-(2-fluoro-4-methylphenyl)-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide
PubChem CID124885359
Molecular FormulaC14H19FN2O2S
Molecular Weight298.38 g/mol
Exact Mass298.12
IUPAC Name(1S,7R)-N-(2-fluoro-4-methylphenyl)-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](C)[S@@](=O)CC2)c(F)c1
InChIInChI=1S/C14H19FN2O2S/c1-10-3-4-13(12(15)9-10)16-14(18)17-6-5-11(2)20(19)8-7-17/h3-4,9,11H,5-8H2,1-2H3,(H,16,18)/t11-,20+/m1/s1
InChIKeyYBNZBSQMDAWRRZ-GIPWTMENSA-N
XLogP2.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-4-[(dimethylamino)methyl]-N-(2-fluoro-4-methylphenyl)-3-hydroxypiperidine-1-carboxamide
CID 72920199
N-(2-fluoro-5-methylphenyl)pyrrolidine-1-carboxamide
CID 47032428
1-[(2-fluoro-4-methylphenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79383497
(1R,7R)-7-methyl-N-(4-nitrophenyl)-1-oxo-1,4-thiazepane-4-carboxamide
CID 124844078
N-(2,4-difluorophenyl)-4-(methylamino)piperidine-1-carboxamide
CID 60819455
1-[(2,4-difluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16770140
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836488
(4aR,8aR)-N-(2-fluoro-5-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944857
(1R,7S)-7-methyl-1-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]-1,4-thiazepane-4-carboxamide
CID 124741952
1-[(2-fluoro-4-methylphenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071284
N-(2,5-difluorophenyl)-4-methylpiperidine-1-carboxamide
CID 113223019
N-(4-chloro-2-fluorophenyl)-3-methylpiperidine-1-carboxamide
CID 17250026

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-N-(2-fluoro-4-methylphenyl)-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of (1S,7R)-N-(2-fluoro-4-methylphenyl)-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide (CID 124885359) is (1S,7R)-N-(2-fluoro-4-methylphenyl)-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (1S,7R)-N-(2-fluoro-4-methylphenyl)-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (1S,7R)-N-(2-fluoro-4-methylphenyl)-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H](C)[S@@](=O)CC2)c(F)c1.
What is the InChIKey of (1S,7R)-N-(2-fluoro-4-methylphenyl)-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide?
The InChIKey is YBNZBSQMDAWRRZ-GIPWTMENSA-N. The full InChI is InChI=1S/C14H19FN2O2S/c1-10-3-4-13(12(15)9-10)16-14(18)17-6-5-11(2)20(19)8-7-17/h3-4,9,11H,5-8H2,1-2H3,(H,16,18)/t11-,20+/m1/s1.
What are the key properties of (1S,7R)-N-(2-fluoro-4-methylphenyl)-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide?
(1S,7R)-N-(2-fluoro-4-methylphenyl)-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide has a molecular weight of 298.38 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-N-(2-fluoro-4-methylphenyl)-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 124885359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).