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

C19H18N2O4S — CID 42234677

IUPACN-(1,3-benzodioxol-5-yl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
SMILESO=C(CS[C@H]1CCc2ccccc2NC1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O4S/c22-18(20-13-6-7-15-16(9-13)25-11-24-15)10-26-17-8-5-12-3-1-2-4-14(12)21-19(17)23/h1-4,6-7,9,17H,5,8,10-11H2,(H,20,22)(H,21,23)/t17-/m0/s1
InChIKeyBHVNZJZBPMTXKZ-KRWDZBQOSA-N
MW370.43 g/mol
LogP3.04
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide (PubChem CID 42234677) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
PubChem CID42234677
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
SMILESO=C(CS[C@H]1CCc2ccccc2NC1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O4S/c22-18(20-13-6-7-15-16(9-13)25-11-24-15)10-26-17-8-5-12-3-1-2-4-14(12)21-19(17)23/h1-4,6-7,9,17H,5,8,10-11H2,(H,20,22)(H,21,23)/t17-/m0/s1
InChIKeyBHVNZJZBPMTXKZ-KRWDZBQOSA-N
XLogP3.04
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-phenylacetamide
CID 42234679
N-(1,3-benzodioxol-5-yl)-2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 729929
N-(2,5-dimethoxyphenyl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42234687
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 42534154
N-(3-hydroxypropyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 29131514
N-(2,4-dimethoxyphenyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42234682
N-(3-acetylphenyl)-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]propanamide
CID 42650176
N-[4-(2-hydroxyethyl)phenyl]-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
CID 42571057
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 42234728
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-(2-thiophen-2-ylethyl)acetamide
CID 42569123
2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 42649730

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide (CID 42234677) is N-(1,3-benzodioxol-5-yl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide is O=C(CS[C@H]1CCc2ccccc2NC1=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide?
The InChIKey is BHVNZJZBPMTXKZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18N2O4S/c22-18(20-13-6-7-15-16(9-13)25-11-24-15)10-26-17-8-5-12-3-1-2-4-14(12)21-19(17)23/h1-4,6-7,9,17H,5,8,10-11H2,(H,20,22)(H,21,23)/t17-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide has a molecular weight of 370.43 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42234677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).