1,4-diazepan-1-yl-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone

C16H25N3O3S2 — CID 119418448

IUPAC1,4-diazepan-1-yl-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCNCC3)C2)s1
InChIInChI=1S/C16H25N3O3S2/c1-13-5-6-15(23-13)24(21,22)19-10-2-4-14(12-19)16(20)18-9-3-7-17-8-11-18/h5-6,14,17H,2-4,7-12H2,1H3
InChIKeyBEULNKAJHJWYFX-UHFFFAOYSA-N
MW371.53 g/mol
LogP1.28
Rot. Bonds3

About 1,4-diazepan-1-yl-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone

1,4-diazepan-1-yl-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone (PubChem CID 119418448) has the molecular formula C16H25N3O3S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
PubChem CID119418448
Molecular FormulaC16H25N3O3S2
Molecular Weight371.53 g/mol
Exact Mass371.13
IUPAC Name1,4-diazepan-1-yl-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCNCC3)C2)s1
InChIInChI=1S/C16H25N3O3S2/c1-13-5-6-15(23-13)24(21,22)19-10-2-4-14(12-19)16(20)18-9-3-7-17-8-11-18/h5-6,14,17H,2-4,7-12H2,1H3
InChIKeyBEULNKAJHJWYFX-UHFFFAOYSA-N
XLogP1.28
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methylpiperazin-1-yl)-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 119473386
[4-(methylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 119546707
(3R)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 2055816
1-(5-methylthiophen-2-yl)sulfonyl-N-pyrrolidin-3-ylpiperidine-3-carboxamide;hydrochloride
CID 119454013
[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 134050436
(3R)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 33179413
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 46521682
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400137
[2-(4-bromophenyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 55898010
(3R)-1-(5-methylthiophen-2-yl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 34827204
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 120946839
(3R)-1-(5-methylthiophen-2-yl)sulfonyl-N-(2-oxo-1H-pyridin-3-yl)piperidine-3-carboxamide
CID 52908764

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone (CID 119418448) is 1,4-diazepan-1-yl-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCNCC3)C2)s1.
What is the InChIKey of 1,4-diazepan-1-yl-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is BEULNKAJHJWYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S2/c1-13-5-6-15(23-13)24(21,22)19-10-2-4-14(12-19)16(20)18-9-3-7-17-8-11-18/h5-6,14,17H,2-4,7-12H2,1H3.
What are the key properties of 1,4-diazepan-1-yl-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone?
1,4-diazepan-1-yl-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 371.53 g/mol, XLogP of 1.28, 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-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 119418448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).