4-(5-chlorothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane

C15H23ClN2O2S3 — CID 90569033

IUPAC4-(5-chlorothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C15H23ClN2O2S3/c16-14-5-6-15(22-14)23(19,20)18-9-4-10-21-12-13(18)11-17-7-2-1-3-8-17/h5-6,13H,1-4,7-12H2
InChIKeyRKFGZIMQVRRTGE-UHFFFAOYSA-N
MW395.02 g/mol
LogP3.38
Rot. Bonds4

About 4-(5-chlorothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane

4-(5-chlorothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane (PubChem CID 90569033) has the molecular formula C15H23ClN2O2S3 and a molecular weight of 395.02 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
PubChem CID90569033
Molecular FormulaC15H23ClN2O2S3
Molecular Weight395.02 g/mol
Exact Mass394.06
IUPAC Name4-(5-chlorothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C15H23ClN2O2S3/c16-14-5-6-15(22-14)23(19,20)18-9-4-10-21-12-13(18)11-17-7-2-1-3-8-17/h5-6,13H,1-4,7-12H2
InChIKeyRKFGZIMQVRRTGE-UHFFFAOYSA-N
XLogP3.38
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.02
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(5-chlorothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane 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

4-(5-methylthiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569045
4-(5-bromothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569072
4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 71801837
1-(5-chlorothiophen-2-yl)sulfonyl-2-ethylpiperidine
CID 19682804
4-(3,4-dimethoxyphenyl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569019
3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane
CID 90569060
4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568656
1-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316543
4-propan-2-ylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568667
1-(5-chlorothiophen-2-yl)sulfonylazepane
CID 775842
1-[(3S)-4-(5-ethylthiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine
CID 97105245
1-(5-chlorothiophen-2-yl)sulfonyl-2-methylpyrrolidine
CID 110728237

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane?
The IUPAC name of 4-(5-chlorothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane (CID 90569033) is 4-(5-chlorothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane is O=S(=O)(c1ccc(Cl)s1)N1CCCSCC1CN1CCCCC1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane?
The InChIKey is RKFGZIMQVRRTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S3/c16-14-5-6-15(22-14)23(19,20)18-9-4-10-21-12-13(18)11-17-7-2-1-3-8-17/h5-6,13H,1-4,7-12H2.
What are the key properties of 4-(5-chlorothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane?
4-(5-chlorothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane has a molecular weight of 395.02 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane is sourced from PubChem (CID 90569033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).