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

C16H26N2O2S3 — CID 90569045

IUPAC4-(5-methylthiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
SMILESCc1ccc(S(=O)(=O)N2CCCSCC2CN2CCCCC2)s1
InChIInChI=1S/C16H26N2O2S3/c1-14-6-7-16(22-14)23(19,20)18-10-5-11-21-13-15(18)12-17-8-3-2-4-9-17/h6-7,15H,2-5,8-13H2,1H3
InChIKeySQLGLDSCJPYYOE-UHFFFAOYSA-N
MW374.60 g/mol
LogP3.04
Rot. Bonds4

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

4-(5-methylthiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane (PubChem CID 90569045) has the molecular formula C16H26N2O2S3 and a molecular weight of 374.60 g/mol. Its IUPAC name is 4-(5-methylthiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(5-methylthiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
PubChem CID90569045
Molecular FormulaC16H26N2O2S3
Molecular Weight374.60 g/mol
Exact Mass374.12
IUPAC Name4-(5-methylthiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
SMILESCc1ccc(S(=O)(=O)N2CCCSCC2CN2CCCCC2)s1
InChIInChI=1S/C16H26N2O2S3/c1-14-6-7-16(22-14)23(19,20)18-10-5-11-21-13-15(18)12-17-8-3-2-4-9-17/h6-7,15H,2-5,8-13H2,1H3
InChIKeySQLGLDSCJPYYOE-UHFFFAOYSA-N
XLogP3.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.60
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-chlorothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569033
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
4-(4-ethylphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568674
4-(3,4-dimethoxyphenyl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569019
4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568656
1-[(3S)-4-(5-ethylthiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine
CID 97105245
4-propan-2-ylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568667
3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane
CID 90569060
3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
CID 62216799
3-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]propanoic acid
CID 132970865
4-[[4-(4-tert-butylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 90569386

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylthiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane?
The IUPAC name of 4-(5-methylthiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane (CID 90569045) is 4-(5-methylthiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane.
What is the SMILES notation for 4-(5-methylthiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane?
The canonical SMILES for 4-(5-methylthiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane is Cc1ccc(S(=O)(=O)N2CCCSCC2CN2CCCCC2)s1.
What is the InChIKey of 4-(5-methylthiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane?
The InChIKey is SQLGLDSCJPYYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S3/c1-14-6-7-16(22-14)23(19,20)18-10-5-11-21-13-15(18)12-17-8-3-2-4-9-17/h6-7,15H,2-5,8-13H2,1H3.
What are the key properties of 4-(5-methylthiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane?
4-(5-methylthiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane has a molecular weight of 374.60 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylthiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane is sourced from PubChem (CID 90569045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).