2-methyl-3-(methylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride

C15H24ClN3O2S — CID 119738850

IUPAC2-methyl-3-(methylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
SMILESCNCC(C)C(=O)N1CCCN(C(=O)c2ccsc2)CC1.Cl
InChIInChI=1S/C15H23N3O2S.ClH/c1-12(10-16-2)14(19)17-5-3-6-18(8-7-17)15(20)13-4-9-21-11-13;/h4,9,11-12,16H,3,5-8,10H2,1-2H3;1H
InChIKeyXSDLEZIHHLBBRX-UHFFFAOYSA-N
MW345.90 g/mol
LogP1.70
Rot. Bonds4

About 2-methyl-3-(methylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride

2-methyl-3-(methylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride (PubChem CID 119738850) has the molecular formula C15H24ClN3O2S and a molecular weight of 345.90 g/mol. Its IUPAC name is 2-methyl-3-(methylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-methyl-3-(methylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
PubChem CID119738850
Molecular FormulaC15H24ClN3O2S
Molecular Weight345.90 g/mol
Exact Mass345.13
IUPAC Name2-methyl-3-(methylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
SMILESCNCC(C)C(=O)N1CCCN(C(=O)c2ccsc2)CC1.Cl
InChIInChI=1S/C15H23N3O2S.ClH/c1-12(10-16-2)14(19)17-5-3-6-18(8-7-17)15(20)13-4-9-21-11-13;/h4,9,11-12,16H,3,5-8,10H2,1-2H3;1H
InChIKeyXSDLEZIHHLBBRX-UHFFFAOYSA-N
XLogP1.70
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.90
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-3-(methylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride with MolForge

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Related Compounds

1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119747803
(2S)-2-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119298879
(2R)-2-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119298897
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 119704881
2-methyl-3-(methylamino)-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119738900
2-(aminomethyl)-3-methyl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one
CID 65227352
2,2-difluoro-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethanone
CID 103514904
2-(cyclopropylmethylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119738846
2-methyl-3-(methylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 119799627
4-(methylamino)-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one
CID 60962937
2-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]pentan-1-one
CID 60962811
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119673057

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(methylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 2-methyl-3-(methylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride (CID 119738850) is 2-methyl-3-(methylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 2-methyl-3-(methylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 2-methyl-3-(methylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride is CNCC(C)C(=O)N1CCCN(C(=O)c2ccsc2)CC1.Cl.
What is the InChIKey of 2-methyl-3-(methylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
The InChIKey is XSDLEZIHHLBBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S.ClH/c1-12(10-16-2)14(19)17-5-3-6-18(8-7-17)15(20)13-4-9-21-11-13;/h4,9,11-12,16H,3,5-8,10H2,1-2H3;1H.
What are the key properties of 2-methyl-3-(methylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
2-methyl-3-(methylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride has a molecular weight of 345.90 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(methylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119738850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).