(4S)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

C16H18N2O2S — CID 97275431

IUPAC(4S)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESCN(Cc1nccs1)C(=O)[C@@H]1CCOc2ccccc2C1
InChIInChI=1S/C16H18N2O2S/c1-18(11-15-17-7-9-21-15)16(19)13-6-8-20-14-5-3-2-4-12(14)10-13/h2-5,7,9,13H,6,8,10-11H2,1H3/t13-/m1/s1
InChIKeyJLUZGIZVYJXCJQ-CYBMUJFWSA-N
MW302.40 g/mol
LogP2.74
Rot. Bonds3

About (4S)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

(4S)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (PubChem CID 97275431) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is (4S)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
PubChem CID97275431
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name(4S)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESCN(Cc1nccs1)C(=O)[C@@H]1CCOc2ccccc2C1
InChIInChI=1S/C16H18N2O2S/c1-18(11-15-17-7-9-21-15)16(19)13-6-8-20-14-5-3-2-4-12(14)10-13/h2-5,7,9,13H,6,8,10-11H2,1H3/t13-/m1/s1
InChIKeyJLUZGIZVYJXCJQ-CYBMUJFWSA-N
XLogP2.74
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95964792
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72863180
(4R)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97272735
N-[(5-tert-butylpyrazolidin-3-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 134089955
3-amino-N-methyl-N-(1,3-thiazol-2-ylmethyl)cyclohexane-1-carboxamide
CID 119891599
N-methyl-N-(1,2-oxazol-5-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 155965634
(1S,3S,4S)-3-amino-4-hydroxy-N-methyl-N-(1,3-thiazol-2-ylmethyl)cyclopentane-1-carboxamide
CID 155506112
N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 72839716
(2R,3R)-2-(2-ethylpyrazol-3-yl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)oxolane-3-carboxamide
CID 128999441
N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 134040901
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 24515244
N-[(2-bromophenyl)methyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 46420250

Frequently Asked Questions

What is the IUPAC name of (4S)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The IUPAC name of (4S)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (CID 97275431) is (4S)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for (4S)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for (4S)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is CN(Cc1nccs1)C(=O)[C@@H]1CCOc2ccccc2C1.
What is the InChIKey of (4S)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The InChIKey is JLUZGIZVYJXCJQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-18(11-15-17-7-9-21-15)16(19)13-6-8-20-14-5-3-2-4-12(14)10-13/h2-5,7,9,13H,6,8,10-11H2,1H3/t13-/m1/s1.
What are the key properties of (4S)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
(4S)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide has a molecular weight of 302.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 97275431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).