(2R)-2-methyl-5-oxo-N-[4-(thiophen-2-ylmethoxy)phenyl]-1,4-diazepane-1-carboxamide

C18H21N3O3S — CID 125163580

IUPAC(2R)-2-methyl-5-oxo-N-[4-(thiophen-2-ylmethoxy)phenyl]-1,4-diazepane-1-carboxamide
SMILESC[C@@H]1CNC(=O)CCN1C(=O)Nc1ccc(OCc2cccs2)cc1
InChIInChI=1S/C18H21N3O3S/c1-13-11-19-17(22)8-9-21(13)18(23)20-14-4-6-15(7-5-14)24-12-16-3-2-10-25-16/h2-7,10,13H,8-9,11-12H2,1H3,(H,19,22)(H,20,23)/t13-/m1/s1
InChIKeyZGSAPCHEZPGYJE-CYBMUJFWSA-N
MW359.45 g/mol
LogP3.07
Rot. Bonds4

About (2R)-2-methyl-5-oxo-N-[4-(thiophen-2-ylmethoxy)phenyl]-1,4-diazepane-1-carboxamide

(2R)-2-methyl-5-oxo-N-[4-(thiophen-2-ylmethoxy)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 125163580) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is (2R)-2-methyl-5-oxo-N-[4-(thiophen-2-ylmethoxy)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-methyl-5-oxo-N-[4-(thiophen-2-ylmethoxy)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID125163580
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name(2R)-2-methyl-5-oxo-N-[4-(thiophen-2-ylmethoxy)phenyl]-1,4-diazepane-1-carboxamide
SMILESC[C@@H]1CNC(=O)CCN1C(=O)Nc1ccc(OCc2cccs2)cc1
InChIInChI=1S/C18H21N3O3S/c1-13-11-19-17(22)8-9-21(13)18(23)20-14-4-6-15(7-5-14)24-12-16-3-2-10-25-16/h2-7,10,13H,8-9,11-12H2,1H3,(H,19,22)(H,20,23)/t13-/m1/s1
InChIKeyZGSAPCHEZPGYJE-CYBMUJFWSA-N
XLogP3.07
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-methyl-5-oxo-N-[4-(thiophen-2-ylmethoxy)phenyl]-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

2-methyl-5-oxo-N-[4-(2-pyridin-2-ylethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 118772558
(2R)-N-[4-(2-methoxyethylcarbamoyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 97443503
3-[(2R)-2-methyl-5-oxo-1,4-diazepan-1-yl]-N-(4-methylphenyl)-3-oxopropanamide
CID 95188772
N-[3-[(2-methoxyacetyl)amino]-2-methylphenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 72891428
2-methyl-N-(4-phenylmethoxyphenyl)piperidine-1-carboxamide
CID 3853600
N-methyl-4-(thiophen-2-ylmethoxy)aniline
CID 61027856
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 45215907
(2S)-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 82756445
1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-(thiophen-2-ylmethoxy)phenyl]urea
CID 118792220
(2S)-N-(8-chloroquinolin-5-yl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 125164718
(2S)-2,4-dimethyl-3-oxo-N-[4-(2-pyridin-2-ylethoxy)phenyl]piperazine-1-carboxamide
CID 97454486
(2S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 97435617

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-5-oxo-N-[4-(thiophen-2-ylmethoxy)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of (2R)-2-methyl-5-oxo-N-[4-(thiophen-2-ylmethoxy)phenyl]-1,4-diazepane-1-carboxamide (CID 125163580) is (2R)-2-methyl-5-oxo-N-[4-(thiophen-2-ylmethoxy)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for (2R)-2-methyl-5-oxo-N-[4-(thiophen-2-ylmethoxy)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for (2R)-2-methyl-5-oxo-N-[4-(thiophen-2-ylmethoxy)phenyl]-1,4-diazepane-1-carboxamide is C[C@@H]1CNC(=O)CCN1C(=O)Nc1ccc(OCc2cccs2)cc1.
What is the InChIKey of (2R)-2-methyl-5-oxo-N-[4-(thiophen-2-ylmethoxy)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is ZGSAPCHEZPGYJE-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-13-11-19-17(22)8-9-21(13)18(23)20-14-4-6-15(7-5-14)24-12-16-3-2-10-25-16/h2-7,10,13H,8-9,11-12H2,1H3,(H,19,22)(H,20,23)/t13-/m1/s1.
What are the key properties of (2R)-2-methyl-5-oxo-N-[4-(thiophen-2-ylmethoxy)phenyl]-1,4-diazepane-1-carboxamide?
(2R)-2-methyl-5-oxo-N-[4-(thiophen-2-ylmethoxy)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-5-oxo-N-[4-(thiophen-2-ylmethoxy)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 125163580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).