N-(2,4-dimethoxyphenyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide

C20H22N2O4S — CID 42234682

IUPACN-(2,4-dimethoxyphenyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CS[C@@H]2CCc3ccccc3NC2=O)c(OC)c1
InChIInChI=1S/C20H22N2O4S/c1-25-14-8-9-16(17(11-14)26-2)21-19(23)12-27-18-10-7-13-5-3-4-6-15(13)22-20(18)24/h3-6,8-9,11,18H,7,10,12H2,1-2H3,(H,21,23)(H,22,24)/t18-/m1/s1
InChIKeyPMHQHPGABXFFSC-GOSISDBHSA-N
MW386.47 g/mol
LogP3.33
Rot. Bonds6

About N-(2,4-dimethoxyphenyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide

N-(2,4-dimethoxyphenyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide (PubChem CID 42234682) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
PubChem CID42234682
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CS[C@@H]2CCc3ccccc3NC2=O)c(OC)c1
InChIInChI=1S/C20H22N2O4S/c1-25-14-8-9-16(17(11-14)26-2)21-19(23)12-27-18-10-7-13-5-3-4-6-15(13)22-20(18)24/h3-6,8-9,11,18H,7,10,12H2,1-2H3,(H,21,23)(H,22,24)/t18-/m1/s1
InChIKeyPMHQHPGABXFFSC-GOSISDBHSA-N
XLogP3.33
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42234687
N-(2-methoxyphenyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42234694
N-(2-methoxyphenyl)-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
CID 42581908
N-[(2-methoxyphenyl)methyl]-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42234719
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-phenylacetamide
CID 42234679
N-cyclopropyl-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42581316
(3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42537133
N-(2-methylpropyl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42535801
N-(1,3-benzodioxol-5-yl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42234677
2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 42650223
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 42534154
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 42234722

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide (CID 42234682) is N-(2,4-dimethoxyphenyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CS[C@@H]2CCc3ccccc3NC2=O)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide?
The InChIKey is PMHQHPGABXFFSC-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-25-14-8-9-16(17(11-14)26-2)21-19(23)12-27-18-10-7-13-5-3-4-6-15(13)22-20(18)24/h3-6,8-9,11,18H,7,10,12H2,1-2H3,(H,21,23)(H,22,24)/t18-/m1/s1.
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide?
N-(2,4-dimethoxyphenyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide has a molecular weight of 386.47 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42234682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).