1,4-diazepan-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride

C14H21ClN2OS — CID 119418449

IUPAC1,4-diazepan-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1cc2c(s1)CCCC2)N1CCCNCC1
InChIInChI=1S/C14H20N2OS.ClH/c17-14(16-8-3-6-15-7-9-16)13-10-11-4-1-2-5-12(11)18-13;/h10,15H,1-9H2;1H
InChIKeyYEEGAVHVGLAMFN-UHFFFAOYSA-N
MW300.86 g/mol
LogP2.48
Rot. Bonds1

About 1,4-diazepan-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride

1,4-diazepan-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride (PubChem CID 119418449) has the molecular formula C14H21ClN2OS and a molecular weight of 300.86 g/mol. Its IUPAC name is 1,4-diazepan-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
PubChem CID119418449
Molecular FormulaC14H21ClN2OS
Molecular Weight300.86 g/mol
Exact Mass300.11
IUPAC Name1,4-diazepan-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1cc2c(s1)CCCC2)N1CCCNCC1
InChIInChI=1S/C14H20N2OS.ClH/c17-14(16-8-3-6-15-7-9-16)13-10-11-4-1-2-5-12(11)18-13;/h10,15H,1-9H2;1H
InChIKeyYEEGAVHVGLAMFN-UHFFFAOYSA-N
XLogP2.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.86
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-diazepan-1-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 119415407
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-diazepan-2-one
CID 62896462
6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl(piperazin-1-yl)methanone
CID 82511811
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119376648
phenyl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 7792036
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43556243
pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 55527772
1,4-diazepan-1-yl(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
CID 119415545
1-pyrrolidin-1-yl-2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 31428014
1,4-diazepan-1-yl-(4,5-dibromothiophen-2-yl)methanone
CID 78981250
[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 37439394

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride (CID 119418449) is 1,4-diazepan-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride is Cl.O=C(c1cc2c(s1)CCCC2)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride?
The InChIKey is YEEGAVHVGLAMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS.ClH/c17-14(16-8-3-6-15-7-9-16)13-10-11-4-1-2-5-12(11)18-13;/h10,15H,1-9H2;1H.
What are the key properties of 1,4-diazepan-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride?
1,4-diazepan-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride has a molecular weight of 300.86 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119418449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).