N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1,4-diazepan-1-yl)acetamide

C15H22N4O2S — CID 119906291

IUPACN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1,4-diazepan-1-yl)acetamide
SMILESNC(=O)CSc1ccccc1NC(=O)CN1CCCNCC1
InChIInChI=1S/C15H22N4O2S/c16-14(20)11-22-13-5-2-1-4-12(13)18-15(21)10-19-8-3-6-17-7-9-19/h1-2,4-5,17H,3,6-11H2,(H2,16,20)(H,18,21)
InChIKeyISINIWOUNSWASA-UHFFFAOYSA-N
MW322.43 g/mol
LogP0.50
Rot. Bonds6

About N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1,4-diazepan-1-yl)acetamide

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1,4-diazepan-1-yl)acetamide (PubChem CID 119906291) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1,4-diazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1,4-diazepan-1-yl)acetamide
PubChem CID119906291
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC NameN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1,4-diazepan-1-yl)acetamide
SMILESNC(=O)CSc1ccccc1NC(=O)CN1CCCNCC1
InChIInChI=1S/C15H22N4O2S/c16-14(20)11-22-13-5-2-1-4-12(13)18-15(21)10-19-8-3-6-17-7-9-19/h1-2,4-5,17H,3,6-11H2,(H2,16,20)(H,18,21)
InChIKeyISINIWOUNSWASA-UHFFFAOYSA-N
XLogP0.50
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]phenyl]acetamide
CID 62837195
2-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
CID 62838706
2-[2-[(2-bromoacetyl)amino]phenyl]sulfanylacetamide
CID 63681205
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 9037402
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-piperidin-3-ylbutanamide
CID 119691926
ethyl (3S)-1-[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]piperidine-3-carboxylate
CID 9035095
N-[4-(carbamoylamino)phenyl]-2-(1,4-diazepan-1-yl)acetamide
CID 62838478
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]acetamide
CID 55626213
2-(1,4-diazepan-1-yl)-N-(4-phenylphenyl)acetamide
CID 119906440
2-(1,4-diazepan-1-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]acetamide;hydrochloride
CID 119906002
ethane;N-(2-methylphenyl)-2-piperazin-1-ylacetamide
CID 142082017
1-[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 55680561

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1,4-diazepan-1-yl)acetamide?
The IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1,4-diazepan-1-yl)acetamide (CID 119906291) is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1,4-diazepan-1-yl)acetamide.
What is the SMILES notation for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1,4-diazepan-1-yl)acetamide?
The canonical SMILES for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1,4-diazepan-1-yl)acetamide is NC(=O)CSc1ccccc1NC(=O)CN1CCCNCC1.
What is the InChIKey of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1,4-diazepan-1-yl)acetamide?
The InChIKey is ISINIWOUNSWASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S/c16-14(20)11-22-13-5-2-1-4-12(13)18-15(21)10-19-8-3-6-17-7-9-19/h1-2,4-5,17H,3,6-11H2,(H2,16,20)(H,18,21).
What are the key properties of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1,4-diazepan-1-yl)acetamide?
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1,4-diazepan-1-yl)acetamide has a molecular weight of 322.43 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1,4-diazepan-1-yl)acetamide is sourced from PubChem (CID 119906291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).