1,4-diazepan-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride

C14H22ClN3O3S2 — CID 119414812

IUPAC1,4-diazepan-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1sccc1S(=O)(=O)N1CCCC1)N1CCCNCC1
InChIInChI=1S/C14H21N3O3S2.ClH/c18-14(16-7-3-5-15-6-10-16)13-12(4-11-21-13)22(19,20)17-8-1-2-9-17;/h4,11,15H,1-3,5-10H2;1H
InChIKeyTWRKENNSAJGIAV-UHFFFAOYSA-N
MW379.94 g/mol
LogP1.39
Rot. Bonds3

About 1,4-diazepan-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride

1,4-diazepan-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride (PubChem CID 119414812) has the molecular formula C14H22ClN3O3S2 and a molecular weight of 379.94 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride
PubChem CID119414812
Molecular FormulaC14H22ClN3O3S2
Molecular Weight379.94 g/mol
Exact Mass379.08
IUPAC Name1,4-diazepan-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1sccc1S(=O)(=O)N1CCCC1)N1CCCNCC1
InChIInChI=1S/C14H21N3O3S2.ClH/c18-14(16-7-3-5-15-6-10-16)13-12(4-11-21-13)22(19,20)17-8-1-2-9-17;/h4,11,15H,1-3,5-10H2;1H
InChIKeyTWRKENNSAJGIAV-UHFFFAOYSA-N
XLogP1.39
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.94
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-diazepan-1-yl-(3-morpholin-4-ylsulfonylthiophen-2-yl)methanone;hydrochloride
CID 119414929
piperidin-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 51338450
(4-methylpiperazin-1-yl)-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 134033914
2,2-dimethyl-1-[4-(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 55588563
[3-(methylamino)piperidin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride
CID 119488448
[4-(2-methylpropyl)piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 134033896
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate;hydrochloride
CID 119961772
[3-(aminomethyl)pyrrolidin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride
CID 119483874
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 37209168
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate
CID 16646038
1,4-diazepan-1-yl-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride
CID 119414236
N,N-diethyl-2-[4-(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 55603050

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride (CID 119414812) is 1,4-diazepan-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride is Cl.O=C(c1sccc1S(=O)(=O)N1CCCC1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride?
The InChIKey is TWRKENNSAJGIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S2.ClH/c18-14(16-7-3-5-15-6-10-16)13-12(4-11-21-13)22(19,20)17-8-1-2-9-17;/h4,11,15H,1-3,5-10H2;1H.
What are the key properties of 1,4-diazepan-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride?
1,4-diazepan-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride has a molecular weight of 379.94 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119414812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).