(2S)-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide

C19H21N3O4S3 — CID 41343196

IUPAC(2S)-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
SMILESCOc1cccc2s/c(=N\C(=O)[C@@H]3CCCCN3S(=O)(=O)c3cccs3)n(C)c12
InChIInChI=1S/C19H21N3O4S3/c1-21-17-14(26-2)8-5-9-15(17)28-19(21)20-18(23)13-7-3-4-11-22(13)29(24,25)16-10-6-12-27-16/h5-6,8-10,12-13H,3-4,7,11H2,1-2H3/b20-19-/t13-/m0/s1
InChIKeyLOJFCYRCENZNOW-UUPHZHHOSA-N
MW451.60 g/mol
LogP2.98
Rot. Bonds4

About (2S)-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide

(2S)-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide (PubChem CID 41343196) has the molecular formula C19H21N3O4S3 and a molecular weight of 451.60 g/mol. Its IUPAC name is (2S)-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
PubChem CID41343196
Molecular FormulaC19H21N3O4S3
Molecular Weight451.60 g/mol
Exact Mass451.07
IUPAC Name(2S)-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
SMILESCOc1cccc2s/c(=N\C(=O)[C@@H]3CCCCN3S(=O)(=O)c3cccs3)n(C)c12
InChIInChI=1S/C19H21N3O4S3/c1-21-17-14(26-2)8-5-9-15(17)28-19(21)20-18(23)13-7-3-4-11-22(13)29(24,25)16-10-6-12-27-16/h5-6,8-10,12-13H,3-4,7,11H2,1-2H3/b20-19-/t13-/m0/s1
InChIKeyLOJFCYRCENZNOW-UUPHZHHOSA-N
XLogP2.98
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 41019526
N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 44827524
1-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861616
1-thiophen-2-ylsulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 41019417
N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924478
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924285
1-thiophen-2-ylsulfonyl-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 41019461
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16851132
(2S)-1-thiophen-2-ylsulfonylpiperidine-2-carbonyl chloride
CID 42281719
N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4051036
N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16852068
N-(2-methoxyphenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341707

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide (CID 41343196) is (2S)-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide is COc1cccc2s/c(=N\C(=O)[C@@H]3CCCCN3S(=O)(=O)c3cccs3)n(C)c12.
What is the InChIKey of (2S)-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide?
The InChIKey is LOJFCYRCENZNOW-UUPHZHHOSA-N. The full InChI is InChI=1S/C19H21N3O4S3/c1-21-17-14(26-2)8-5-9-15(17)28-19(21)20-18(23)13-7-3-4-11-22(13)29(24,25)16-10-6-12-27-16/h5-6,8-10,12-13H,3-4,7,11H2,1-2H3/b20-19-/t13-/m0/s1.
What are the key properties of (2S)-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide?
(2S)-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide has a molecular weight of 451.60 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 41343196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).