2-(cyclopropylmethylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride

C16H24ClN3O2S — CID 119738846

IUPAC2-(cyclopropylmethylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CNCC1CC1)N1CCCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C16H23N3O2S.ClH/c20-15(11-17-10-13-2-3-13)18-5-1-6-19(8-7-18)16(21)14-4-9-22-12-14;/h4,9,12-13,17H,1-3,5-8,10-11H2;1H
InChIKeyZBQYECDCTJJDSC-UHFFFAOYSA-N
MW357.91 g/mol
LogP1.84
Rot. Bonds5

About 2-(cyclopropylmethylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride

2-(cyclopropylmethylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride (PubChem CID 119738846) has the molecular formula C16H24ClN3O2S and a molecular weight of 357.91 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
PubChem CID119738846
Molecular FormulaC16H24ClN3O2S
Molecular Weight357.91 g/mol
Exact Mass357.13
IUPAC Name2-(cyclopropylmethylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CNCC1CC1)N1CCCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C16H23N3O2S.ClH/c20-15(11-17-10-13-2-3-13)18-5-1-6-19(8-7-18)16(21)14-4-9-22-12-14;/h4,9,12-13,17H,1-3,5-8,10-11H2;1H
InChIKeyZBQYECDCTJJDSC-UHFFFAOYSA-N
XLogP1.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.91
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119710361
2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 119710362
1-(4-acetyl-1,4-diazepan-1-yl)-2-(cyclopropylmethylamino)ethanone;hydrochloride
CID 119399355
2-(cyclopropylmethylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone;hydrochloride
CID 119799622
2-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethanone
CID 54873740
2-methyl-3-(methylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119738850
1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 137337229
[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 119930706
2-thiomorpholin-3-yl-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 119937336
[4-(1-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 119297822
3-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]propan-1-one
CID 54873741
4-oxo-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]butanoic acid
CID 60948619

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(cyclopropylmethylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride (CID 119738846) is 2-(cyclopropylmethylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(cyclopropylmethylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(cyclopropylmethylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride is Cl.O=C(CNCC1CC1)N1CCCN(C(=O)c2ccsc2)CC1.
What is the InChIKey of 2-(cyclopropylmethylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride?
The InChIKey is ZBQYECDCTJJDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S.ClH/c20-15(11-17-10-13-2-3-13)18-5-1-6-19(8-7-18)16(21)14-4-9-22-12-14;/h4,9,12-13,17H,1-3,5-8,10-11H2;1H.
What are the key properties of 2-(cyclopropylmethylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride?
2-(cyclopropylmethylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride has a molecular weight of 357.91 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 119738846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).