4-(1-benzothiophen-3-yl)-1-(1,4-diazepan-1-yl)butan-1-one;hydrochloride

C17H23ClN2OS — CID 119417625

IUPAC4-(1-benzothiophen-3-yl)-1-(1,4-diazepan-1-yl)butan-1-one;hydrochloride
SMILESCl.O=C(CCCc1csc2ccccc12)N1CCCNCC1
InChIInChI=1S/C17H22N2OS.ClH/c20-17(19-11-4-9-18-10-12-19)8-3-5-14-13-21-16-7-2-1-6-15(14)16;/h1-2,6-7,13,18H,3-5,8-12H2;1H
InChIKeyUQJAMNBUFBBVGW-UHFFFAOYSA-N
MW338.90 g/mol
LogP3.47
Rot. Bonds4

About 4-(1-benzothiophen-3-yl)-1-(1,4-diazepan-1-yl)butan-1-one;hydrochloride

4-(1-benzothiophen-3-yl)-1-(1,4-diazepan-1-yl)butan-1-one;hydrochloride (PubChem CID 119417625) has the molecular formula C17H23ClN2OS and a molecular weight of 338.90 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-yl)-1-(1,4-diazepan-1-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-(1-benzothiophen-3-yl)-1-(1,4-diazepan-1-yl)butan-1-one;hydrochloride
PubChem CID119417625
Molecular FormulaC17H23ClN2OS
Molecular Weight338.90 g/mol
Exact Mass338.12
IUPAC Name4-(1-benzothiophen-3-yl)-1-(1,4-diazepan-1-yl)butan-1-one;hydrochloride
SMILESCl.O=C(CCCc1csc2ccccc12)N1CCCNCC1
InChIInChI=1S/C17H22N2OS.ClH/c20-17(19-11-4-9-18-10-12-19)8-3-5-14-13-21-16-7-2-1-6-15(14)16;/h1-2,6-7,13,18H,3-5,8-12H2;1H
InChIKeyUQJAMNBUFBBVGW-UHFFFAOYSA-N
XLogP3.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.90
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-benzothiophen-3-yl)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119492353
1-[4-(1-benzothiophen-3-yl)butanoyl]piperidine-4-carboxamide
CID 119159265
2-[1-[4-(1-benzothiophen-3-yl)butanoyl]piperidin-4-yl]acetamide
CID 126790115
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butan-1-one
CID 119412480
4-(2-chlorophenyl)-1-piperazin-1-ylbutan-1-one
CID 83924216
3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119417749
1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one
CID 82091540
4-(1-benzothiophen-3-yl)-1-(2,9-dioxa-6-azaspiro[4.5]decan-6-yl)butan-1-one
CID 126812463
1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride
CID 119418359
4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
N-(2-amino-2-methylpropyl)-4-(1-benzothiophen-3-yl)butanamide;hydrochloride
CID 119629500
N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)-1-benzothiophene-3-carboxamide
CID 119454757

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-yl)-1-(1,4-diazepan-1-yl)butan-1-one;hydrochloride?
The IUPAC name of 4-(1-benzothiophen-3-yl)-1-(1,4-diazepan-1-yl)butan-1-one;hydrochloride (CID 119417625) is 4-(1-benzothiophen-3-yl)-1-(1,4-diazepan-1-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 4-(1-benzothiophen-3-yl)-1-(1,4-diazepan-1-yl)butan-1-one;hydrochloride?
The canonical SMILES for 4-(1-benzothiophen-3-yl)-1-(1,4-diazepan-1-yl)butan-1-one;hydrochloride is Cl.O=C(CCCc1csc2ccccc12)N1CCCNCC1.
What is the InChIKey of 4-(1-benzothiophen-3-yl)-1-(1,4-diazepan-1-yl)butan-1-one;hydrochloride?
The InChIKey is UQJAMNBUFBBVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS.ClH/c20-17(19-11-4-9-18-10-12-19)8-3-5-14-13-21-16-7-2-1-6-15(14)16;/h1-2,6-7,13,18H,3-5,8-12H2;1H.
What are the key properties of 4-(1-benzothiophen-3-yl)-1-(1,4-diazepan-1-yl)butan-1-one;hydrochloride?
4-(1-benzothiophen-3-yl)-1-(1,4-diazepan-1-yl)butan-1-one;hydrochloride has a molecular weight of 338.90 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-yl)-1-(1,4-diazepan-1-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 119417625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).