(3R)-N-(2,5-dimethoxyphenyl)-5-oxo-1,4-thiazepane-3-carboxamide

C14H18N2O4S — CID 100825016

IUPAC(3R)-N-(2,5-dimethoxyphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)[C@@H]2CSCCC(=O)N2)c1
InChIInChI=1S/C14H18N2O4S/c1-19-9-3-4-12(20-2)10(7-9)16-14(18)11-8-21-6-5-13(17)15-11/h3-4,7,11H,5-6,8H2,1-2H3,(H,15,17)(H,16,18)/t11-/m0/s1
InChIKeyYXZMYSKPTHLFAD-NSHDSACASA-N
MW310.38 g/mol
LogP1.26
Rot. Bonds4

About (3R)-N-(2,5-dimethoxyphenyl)-5-oxo-1,4-thiazepane-3-carboxamide

(3R)-N-(2,5-dimethoxyphenyl)-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 100825016) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is (3R)-N-(2,5-dimethoxyphenyl)-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2,5-dimethoxyphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID100825016
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name(3R)-N-(2,5-dimethoxyphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)[C@@H]2CSCCC(=O)N2)c1
InChIInChI=1S/C14H18N2O4S/c1-19-9-3-4-12(20-2)10(7-9)16-14(18)11-8-21-6-5-13(17)15-11/h3-4,7,11H,5-6,8H2,1-2H3,(H,15,17)(H,16,18)/t11-/m0/s1
InChIKeyYXZMYSKPTHLFAD-NSHDSACASA-N
XLogP1.26
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-dimethoxyphenyl)-5-oxomorpholine-3-carboxamide
CID 110696823
N-[5-(3,4-difluorophenoxy)-2-methoxyphenyl]-5-oxopyrrolidine-2-carboxamide
CID 166073714
(3S)-N-(2,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986397
(3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide
CID 100816227
(2R)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 95271416
N-(2,5-dimethoxyphenyl)-4-ethylpiperidine-2-carboxamide
CID 114427861
N-(2-amino-5-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide;hydrochloride
CID 119420928
(3R)-N-(2,5-dimethoxyphenyl)-2-oxopiperidine-3-carboxamide
CID 807343
N-(2,5-dimethoxyphenyl)-3-methylpyrrolidine-2-carboxamide
CID 102776855
N-(1,3-benzodioxol-5-yl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 71798048
N-(2,5-dimethoxyphenyl)-7-oxo-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
CID 2969500
2-amino-N-(2,5-dimethoxyphenyl)cyclopropane-1-carboxamide
CID 114997065

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2,5-dimethoxyphenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3R)-N-(2,5-dimethoxyphenyl)-5-oxo-1,4-thiazepane-3-carboxamide (CID 100825016) is (3R)-N-(2,5-dimethoxyphenyl)-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3R)-N-(2,5-dimethoxyphenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3R)-N-(2,5-dimethoxyphenyl)-5-oxo-1,4-thiazepane-3-carboxamide is COc1ccc(OC)c(NC(=O)[C@@H]2CSCCC(=O)N2)c1.
What is the InChIKey of (3R)-N-(2,5-dimethoxyphenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is YXZMYSKPTHLFAD-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-19-9-3-4-12(20-2)10(7-9)16-14(18)11-8-21-6-5-13(17)15-11/h3-4,7,11H,5-6,8H2,1-2H3,(H,15,17)(H,16,18)/t11-/m0/s1.
What are the key properties of (3R)-N-(2,5-dimethoxyphenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
(3R)-N-(2,5-dimethoxyphenyl)-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 310.38 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2,5-dimethoxyphenyl)-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 100825016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).