(3R)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide

C16H17N3O2S2 — CID 95986503

IUPAC(3R)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCc1nc(-c2cccc(NC(=O)[C@@H]3CSCCC(=O)N3)c2)cs1
InChIInChI=1S/C16H17N3O2S2/c1-10-17-13(9-23-10)11-3-2-4-12(7-11)18-16(21)14-8-22-6-5-15(20)19-14/h2-4,7,9,14H,5-6,8H2,1H3,(H,18,21)(H,19,20)/t14-/m0/s1
InChIKeyDIYLQTHWHZWZTK-AWEZNQCLSA-N
MW347.47 g/mol
LogP2.68
Rot. Bonds3

About (3R)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide

(3R)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 95986503) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is (3R)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID95986503
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC Name(3R)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCc1nc(-c2cccc(NC(=O)[C@@H]3CSCCC(=O)N3)c2)cs1
InChIInChI=1S/C16H17N3O2S2/c1-10-17-13(9-23-10)11-3-2-4-12(7-11)18-16(21)14-8-22-6-5-15(20)19-14/h2-4,7,9,14H,5-6,8H2,1H3,(H,18,21)(H,19,20)/t14-/m0/s1
InChIKeyDIYLQTHWHZWZTK-AWEZNQCLSA-N
XLogP2.68
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide with MolForge

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Related Compounds

N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119270940
(2S)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119270942
(3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide
CID 100816227
(2S,4S)-2-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
CID 120618174
(1S)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]cyclohex-3-ene-1-carboxamide
CID 9166489
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
CID 43707323
2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60941008
2-(azetidin-3-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 116675510
(3S)-N-(4-carbamoylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986391
2-amino-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 43218994
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 766934
(3S)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986429

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3R)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide (CID 95986503) is (3R)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3R)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide is Cc1nc(-c2cccc(NC(=O)[C@@H]3CSCCC(=O)N3)c2)cs1.
What is the InChIKey of (3R)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is DIYLQTHWHZWZTK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c1-10-17-13(9-23-10)11-3-2-4-12(7-11)18-16(21)14-8-22-6-5-15(20)19-14/h2-4,7,9,14H,5-6,8H2,1H3,(H,18,21)(H,19,20)/t14-/m0/s1.
What are the key properties of (3R)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide?
(3R)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 347.47 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 95986503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).