(6R)-N-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide

C16H18FN3O4S — CID 129347377

IUPAC(6R)-N-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESC[C@@H]1CN(C(=O)Nc2cc(-c3ccccc3F)on2)CCS(=O)(=O)C1
InChIInChI=1S/C16H18FN3O4S/c1-11-9-20(6-7-25(22,23)10-11)16(21)18-15-8-14(24-19-15)12-4-2-3-5-13(12)17/h2-5,8,11H,6-7,9-10H2,1H3,(H,18,19,21)/t11-/m1/s1
InChIKeyOQINBXFHYGENFG-LLVKDONJSA-N
MW367.40 g/mol
LogP2.38
Rot. Bonds2

About (6R)-N-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide

(6R)-N-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide (PubChem CID 129347377) has the molecular formula C16H18FN3O4S and a molecular weight of 367.40 g/mol. Its IUPAC name is (6R)-N-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(6R)-N-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
PubChem CID129347377
Molecular FormulaC16H18FN3O4S
Molecular Weight367.40 g/mol
Exact Mass367.10
IUPAC Name(6R)-N-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESC[C@@H]1CN(C(=O)Nc2cc(-c3ccccc3F)on2)CCS(=O)(=O)C1
InChIInChI=1S/C16H18FN3O4S/c1-11-9-20(6-7-25(22,23)10-11)16(21)18-15-8-14(24-19-15)12-4-2-3-5-13(12)17/h2-5,8,11H,6-7,9-10H2,1H3,(H,18,19,21)/t11-/m1/s1
InChIKeyOQINBXFHYGENFG-LLVKDONJSA-N
XLogP2.38
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(ethoxymethyl)-N-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]morpholine-4-carboxamide
CID 154765439
N-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 167907588
N-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-3-phenyl-2,5-dihydropyrrole-1-carboxamide
CID 166229604
N-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-3-(methanesulfonamidomethyl)morpholine-4-carboxamide
CID 126822367
N-(4-chloro-3,5-dimethylphenyl)-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 122139878
[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95382971
(4-fluoro-1H-pyrrol-2-yl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 146124593
(6S)-6-methyl-1,1-dioxo-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]-1,4-thiazepane-4-carboxamide
CID 129347329
4-[2-(3,4-difluorophenyl)ethyl]-6-methyl-1,4-thiazepane 1,1-dioxide
CID 146128990
5-(2-fluorophenyl)-N-phenyl-1,2-oxazole-3-carboxamide
CID 46480950
(6S)-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 129402017
5-(2-fluorophenyl)-N,N-dimethyl-1,2-oxazole-3-carboxamide
CID 37338212

Frequently Asked Questions

What is the IUPAC name of (6R)-N-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of (6R)-N-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide (CID 129347377) is (6R)-N-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (6R)-N-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (6R)-N-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide is C[C@@H]1CN(C(=O)Nc2cc(-c3ccccc3F)on2)CCS(=O)(=O)C1.
What is the InChIKey of (6R)-N-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The InChIKey is OQINBXFHYGENFG-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18FN3O4S/c1-11-9-20(6-7-25(22,23)10-11)16(21)18-15-8-14(24-19-15)12-4-2-3-5-13(12)17/h2-5,8,11H,6-7,9-10H2,1H3,(H,18,19,21)/t11-/m1/s1.
What are the key properties of (6R)-N-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
(6R)-N-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide has a molecular weight of 367.40 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 129347377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).