1-thiophen-2-ylsulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide

C20H23N3O3S3 — CID 41019417

IUPAC1-thiophen-2-ylsulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
SMILESCc1ccc2s/c(=N\C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)n(C)c2c1C
InChIInChI=1S/C20H23N3O3S3/c1-13-6-7-16-18(14(13)2)22(3)20(28-16)21-19(24)15-8-10-23(11-9-15)29(25,26)17-5-4-12-27-17/h4-7,12,15H,8-11H2,1-3H3/b21-20-
InChIKeyXUCMIMRGRUGFRB-MRCUWXFGSA-N
MW449.62 g/mol
LogP3.45
Rot. Bonds3

About 1-thiophen-2-ylsulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide

1-thiophen-2-ylsulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide (PubChem CID 41019417) has the molecular formula C20H23N3O3S3 and a molecular weight of 449.62 g/mol. Its IUPAC name is 1-thiophen-2-ylsulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-thiophen-2-ylsulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
PubChem CID41019417
Molecular FormulaC20H23N3O3S3
Molecular Weight449.62 g/mol
Exact Mass449.09
IUPAC Name1-thiophen-2-ylsulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
SMILESCc1ccc2s/c(=N\C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)n(C)c2c1C
InChIInChI=1S/C20H23N3O3S3/c1-13-6-7-16-18(14(13)2)22(3)20(28-16)21-19(24)15-8-10-23(11-9-15)29(25,26)17-5-4-12-27-17/h4-7,12,15H,8-11H2,1-3H3/b21-20-
InChIKeyXUCMIMRGRUGFRB-MRCUWXFGSA-N
XLogP3.45
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-thiophen-2-ylsulfonyl-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 41019461
N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
CID 5112536
N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 25301999
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 41019463
1-(4-methoxyphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16863086
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 18581497
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 25301895
(2S)-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 41343196
methyl 2-[2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 25301961
1-(4-chlorophenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861967
methyl 2-[6-methyl-2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41019432
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 25301957

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-ylsulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide?
The IUPAC name of 1-thiophen-2-ylsulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide (CID 41019417) is 1-thiophen-2-ylsulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide.
What is the SMILES notation for 1-thiophen-2-ylsulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide?
The canonical SMILES for 1-thiophen-2-ylsulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide is Cc1ccc2s/c(=N\C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)n(C)c2c1C.
What is the InChIKey of 1-thiophen-2-ylsulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide?
The InChIKey is XUCMIMRGRUGFRB-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H23N3O3S3/c1-13-6-7-16-18(14(13)2)22(3)20(28-16)21-19(24)15-8-10-23(11-9-15)29(25,26)17-5-4-12-27-17/h4-7,12,15H,8-11H2,1-3H3/b21-20-.
What are the key properties of 1-thiophen-2-ylsulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide?
1-thiophen-2-ylsulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide has a molecular weight of 449.62 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-ylsulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide is sourced from PubChem (CID 41019417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).