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

C17H24Cl2N4OS — CID 119863941

IUPAC2-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
SMILESCl.Cl.NC(Cc1ccccc1)C(=O)N1CCCN(c2nccs2)CC1
InChIInChI=1S/C17H22N4OS.2ClH/c18-15(13-14-5-2-1-3-6-14)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;2*1H
InChIKeyHWBUNEQLQNVIRJ-UHFFFAOYSA-N
MW403.38 g/mol
LogP2.60
Rot. Bonds4

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

2-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride (PubChem CID 119863941) has the molecular formula C17H24Cl2N4OS and a molecular weight of 403.38 g/mol. Its IUPAC name is 2-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
PubChem CID119863941
Molecular FormulaC17H24Cl2N4OS
Molecular Weight403.38 g/mol
Exact Mass402.10
IUPAC Name2-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
SMILESCl.Cl.NC(Cc1ccccc1)C(=O)N1CCCN(c2nccs2)CC1
InChIInChI=1S/C17H22N4OS.2ClH/c18-15(13-14-5-2-1-3-6-14)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;2*1H
InChIKeyHWBUNEQLQNVIRJ-UHFFFAOYSA-N
XLogP2.60
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride with MolForge

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Related Compounds

(2S)-2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride
CID 119863994
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CID 119860769
3-amino-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120503344
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CID 119953404
2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 24708603
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(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one
CID 95151195
2-hydroxy-2-phenyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 111432215
2-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 83634826
(2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one
CID 88677274
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
N-(2-phenylpropyl)-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of 2-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride (CID 119863941) is 2-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 2-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 2-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride is Cl.Cl.NC(Cc1ccccc1)C(=O)N1CCCN(c2nccs2)CC1.
What is the InChIKey of 2-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride?
The InChIKey is HWBUNEQLQNVIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS.2ClH/c18-15(13-14-5-2-1-3-6-14)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;2*1H.
What are the key properties of 2-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride?
2-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride has a molecular weight of 403.38 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 119863941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).