3-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one

C17H22N4OS — CID 119953404

IUPAC3-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESNC(CC(=O)N1CCCN(c2nccs2)CC1)c1ccccc1
InChIInChI=1S/C17H22N4OS/c18-15(14-5-2-1-3-6-14)13-16(22)20-8-4-9-21(11-10-20)17-19-7-12-23-17/h1-3,5-7,12,15H,4,8-11,13,18H2
InChIKeyZFNPMCZWIRXPJH-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.27
Rot. Bonds4

About 3-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one

3-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 119953404) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 3-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID119953404
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name3-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESNC(CC(=O)N1CCCN(c2nccs2)CC1)c1ccccc1
InChIInChI=1S/C17H22N4OS/c18-15(14-5-2-1-3-6-14)13-16(22)20-8-4-9-21(11-10-20)17-19-7-12-23-17/h1-3,5-7,12,15H,4,8-11,13,18H2
InChIKeyZFNPMCZWIRXPJH-UHFFFAOYSA-N
XLogP2.27
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 83634826
2-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119863941
N-(2-phenylpropyl)-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
CID 48508752
2-hydroxy-2-phenyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 111432215
4-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 119863990
3-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 24701184
(2S)-2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride
CID 119863994
3-piperidin-4-yl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one
CID 119863971
3-amino-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120503344
3-amino-3-phenyl-1-(4-pyridazin-3-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119953611
2-(propan-2-ylamino)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 60841085
1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,3-diphenylpropan-1-one
CID 60573249

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one (CID 119953404) is 3-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one is NC(CC(=O)N1CCCN(c2nccs2)CC1)c1ccccc1.
What is the InChIKey of 3-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is ZFNPMCZWIRXPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c18-15(14-5-2-1-3-6-14)13-16(22)20-8-4-9-21(11-10-20)17-19-7-12-23-17/h1-3,5-7,12,15H,4,8-11,13,18H2.
What are the key properties of 3-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one?
3-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 330.46 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 119953404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).