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

C14H22ClN3O4S2 — CID 119414929

IUPAC1,4-diazepan-1-yl-(3-morpholin-4-ylsulfonylthiophen-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1sccc1S(=O)(=O)N1CCOCC1)N1CCCNCC1
InChIInChI=1S/C14H21N3O4S2.ClH/c18-14(16-5-1-3-15-4-6-16)13-12(2-11-22-13)23(19,20)17-7-9-21-10-8-17;/h2,11,15H,1,3-10H2;1H
InChIKeyXRHHDAXDLQNRRX-UHFFFAOYSA-N
MW395.93 g/mol
LogP0.63
Rot. Bonds3

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

1,4-diazepan-1-yl-(3-morpholin-4-ylsulfonylthiophen-2-yl)methanone;hydrochloride (PubChem CID 119414929) has the molecular formula C14H22ClN3O4S2 and a molecular weight of 395.93 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(3-morpholin-4-ylsulfonylthiophen-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(3-morpholin-4-ylsulfonylthiophen-2-yl)methanone;hydrochloride
PubChem CID119414929
Molecular FormulaC14H22ClN3O4S2
Molecular Weight395.93 g/mol
Exact Mass395.07
IUPAC Name1,4-diazepan-1-yl-(3-morpholin-4-ylsulfonylthiophen-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1sccc1S(=O)(=O)N1CCOCC1)N1CCCNCC1
InChIInChI=1S/C14H21N3O4S2.ClH/c18-14(16-5-1-3-15-4-6-16)13-12(2-11-22-13)23(19,20)17-7-9-21-10-8-17;/h2,11,15H,1,3-10H2;1H
InChIKeyXRHHDAXDLQNRRX-UHFFFAOYSA-N
XLogP0.63
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,4-diazepan-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride
CID 119414812
piperidin-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 51338450
1,4-diazepan-1-yl-(2-morpholin-4-ylsulfonylphenyl)methanone
CID 119417300
3,4-dihydro-1H-isoquinolin-2-yl-(3-morpholin-4-ylsulfonylthiophen-2-yl)methanone
CID 51284581
3-morpholin-4-ylsulfonyl-N-piperidin-4-ylthiophene-2-carboxamide
CID 119386595
(3-morpholin-4-ylsulfonylthiophen-2-yl)-[3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 56532948
(2-morpholin-4-ylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119402696
(4-methylpiperazin-1-yl)-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 134033914
3-morpholin-4-ylsulfonylthiophene-2-carbohydrazide
CID 16646041
(3-morpholin-4-ylsulfonylthiophen-2-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38298487
tert-butyl N-[1-(3-morpholin-4-ylsulfonylthiophene-2-carbonyl)piperidin-4-yl]carbamate
CID 55736034
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate;hydrochloride
CID 119961772

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(3-morpholin-4-ylsulfonylthiophen-2-yl)methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-(3-morpholin-4-ylsulfonylthiophen-2-yl)methanone;hydrochloride (CID 119414929) is 1,4-diazepan-1-yl-(3-morpholin-4-ylsulfonylthiophen-2-yl)methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-(3-morpholin-4-ylsulfonylthiophen-2-yl)methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-(3-morpholin-4-ylsulfonylthiophen-2-yl)methanone;hydrochloride is Cl.O=C(c1sccc1S(=O)(=O)N1CCOCC1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-(3-morpholin-4-ylsulfonylthiophen-2-yl)methanone;hydrochloride?
The InChIKey is XRHHDAXDLQNRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S2.ClH/c18-14(16-5-1-3-15-4-6-16)13-12(2-11-22-13)23(19,20)17-7-9-21-10-8-17;/h2,11,15H,1,3-10H2;1H.
What are the key properties of 1,4-diazepan-1-yl-(3-morpholin-4-ylsulfonylthiophen-2-yl)methanone;hydrochloride?
1,4-diazepan-1-yl-(3-morpholin-4-ylsulfonylthiophen-2-yl)methanone;hydrochloride has a molecular weight of 395.93 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(3-morpholin-4-ylsulfonylthiophen-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119414929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).