1-(5-methylthiophen-2-yl)sulfonyl-4-(thiolan-3-yl)-1,4-diazepane

C14H22N2O2S3 — CID 134160708

IUPAC1-(5-methylthiophen-2-yl)sulfonyl-4-(thiolan-3-yl)-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(C3CCSC3)CC2)s1
InChIInChI=1S/C14H22N2O2S3/c1-12-3-4-14(20-12)21(17,18)16-7-2-6-15(8-9-16)13-5-10-19-11-13/h3-4,13H,2,5-11H2,1H3
InChIKeyWMFROQVKKMZWDZ-UHFFFAOYSA-N
MW346.54 g/mol
LogP2.26
Rot. Bonds3

About 1-(5-methylthiophen-2-yl)sulfonyl-4-(thiolan-3-yl)-1,4-diazepane

1-(5-methylthiophen-2-yl)sulfonyl-4-(thiolan-3-yl)-1,4-diazepane (PubChem CID 134160708) has the molecular formula C14H22N2O2S3 and a molecular weight of 346.54 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)sulfonyl-4-(thiolan-3-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)sulfonyl-4-(thiolan-3-yl)-1,4-diazepane
PubChem CID134160708
Molecular FormulaC14H22N2O2S3
Molecular Weight346.54 g/mol
Exact Mass346.08
IUPAC Name1-(5-methylthiophen-2-yl)sulfonyl-4-(thiolan-3-yl)-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(C3CCSC3)CC2)s1
InChIInChI=1S/C14H22N2O2S3/c1-12-3-4-14(20-12)21(17,18)16-7-2-6-15(8-9-16)13-5-10-19-11-13/h3-4,13H,2,5-11H2,1H3
InChIKeyWMFROQVKKMZWDZ-UHFFFAOYSA-N
XLogP2.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(5-methylthiophen-2-yl)sulfonyl-4-(thiolan-3-yl)-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopentyl-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 110708935
1-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]pyrrolidine-2,5-dione
CID 113083144
3-methyl-1-(5-methylthiophen-2-yl)sulfonylpiperidine
CID 4729251
[4-(5-methylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-phenylmethanone
CID 110798201
3-methyl-1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-ol
CID 113343869
1-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]ethanamine
CID 63595170
2-methyl-5-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole
CID 71780450
[1-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]pyrrolidin-2-yl]methanol
CID 71809863
1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-3-amine
CID 62067377
2-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid
CID 78980451
(3R)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 2055816
1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971533

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)sulfonyl-4-(thiolan-3-yl)-1,4-diazepane?
The IUPAC name of 1-(5-methylthiophen-2-yl)sulfonyl-4-(thiolan-3-yl)-1,4-diazepane (CID 134160708) is 1-(5-methylthiophen-2-yl)sulfonyl-4-(thiolan-3-yl)-1,4-diazepane.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)sulfonyl-4-(thiolan-3-yl)-1,4-diazepane?
The canonical SMILES for 1-(5-methylthiophen-2-yl)sulfonyl-4-(thiolan-3-yl)-1,4-diazepane is Cc1ccc(S(=O)(=O)N2CCCN(C3CCSC3)CC2)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)sulfonyl-4-(thiolan-3-yl)-1,4-diazepane?
The InChIKey is WMFROQVKKMZWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S3/c1-12-3-4-14(20-12)21(17,18)16-7-2-6-15(8-9-16)13-5-10-19-11-13/h3-4,13H,2,5-11H2,1H3.
What are the key properties of 1-(5-methylthiophen-2-yl)sulfonyl-4-(thiolan-3-yl)-1,4-diazepane?
1-(5-methylthiophen-2-yl)sulfonyl-4-(thiolan-3-yl)-1,4-diazepane has a molecular weight of 346.54 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)sulfonyl-4-(thiolan-3-yl)-1,4-diazepane is sourced from PubChem (CID 134160708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).