methyl 4-[2-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carbonyl]amino]-1,3-thiazol-4-yl]benzoate

C21H20ClN3O5S3 — CID 16826657

IUPACmethyl 4-[2-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carbonyl]amino]-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2csc(NC(=O)C3CCCCN3S(=O)(=O)c3ccc(Cl)s3)n2)cc1
InChIInChI=1S/C21H20ClN3O5S3/c1-30-20(27)14-7-5-13(6-8-14)15-12-31-21(23-15)24-19(26)16-4-2-3-11-25(16)33(28,29)18-10-9-17(22)32-18/h5-10,12,16H,2-4,11H2,1H3,(H,23,24,26)
InChIKeyKIJGCTMBBXDILS-UHFFFAOYSA-N
MW526.06 g/mol
LogP4.49
Rot. Bonds6

About methyl 4-[2-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carbonyl]amino]-1,3-thiazol-4-yl]benzoate

methyl 4-[2-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carbonyl]amino]-1,3-thiazol-4-yl]benzoate (PubChem CID 16826657) has the molecular formula C21H20ClN3O5S3 and a molecular weight of 526.06 g/mol. Its IUPAC name is methyl 4-[2-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carbonyl]amino]-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carbonyl]amino]-1,3-thiazol-4-yl]benzoate
PubChem CID16826657
Molecular FormulaC21H20ClN3O5S3
Molecular Weight526.06 g/mol
Exact Mass525.03
IUPAC Namemethyl 4-[2-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carbonyl]amino]-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2csc(NC(=O)C3CCCCN3S(=O)(=O)c3ccc(Cl)s3)n2)cc1
InChIInChI=1S/C21H20ClN3O5S3/c1-30-20(27)14-7-5-13(6-8-14)15-12-31-21(23-15)24-19(26)16-4-2-3-11-25(16)33(28,29)18-10-9-17(22)32-18/h5-10,12,16H,2-4,11H2,1H3,(H,23,24,26)
InChIKeyKIJGCTMBBXDILS-UHFFFAOYSA-N
XLogP4.49
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.06
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[2-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carbonyl]amino]-1,3-thiazol-4-yl]benzoate with MolForge

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Related Compounds

1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
CID 16826619
1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 16830878
1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
CID 16826666
(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 41398075
(2R)-1-(benzenesulfonyl)-N-(4-phenyl-1,3-thiazol-2-yl)piperidine-2-carboxamide
CID 2318282
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 17436246
N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826333
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 17435413
(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-methyl-2-pyridinyl)piperidine-2-carboxamide
CID 41343401
(2R)-1-(4-cyanophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
CID 53488280
(2R)-1-[4-(aminomethyl)phenyl]sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
CID 166554689
(2R)-1-(5-chloro-2-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53347891

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carbonyl]amino]-1,3-thiazol-4-yl]benzoate?
The IUPAC name of methyl 4-[2-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carbonyl]amino]-1,3-thiazol-4-yl]benzoate (CID 16826657) is methyl 4-[2-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carbonyl]amino]-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carbonyl]amino]-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carbonyl]amino]-1,3-thiazol-4-yl]benzoate is COC(=O)c1ccc(-c2csc(NC(=O)C3CCCCN3S(=O)(=O)c3ccc(Cl)s3)n2)cc1.
What is the InChIKey of methyl 4-[2-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carbonyl]amino]-1,3-thiazol-4-yl]benzoate?
The InChIKey is KIJGCTMBBXDILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O5S3/c1-30-20(27)14-7-5-13(6-8-14)15-12-31-21(23-15)24-19(26)16-4-2-3-11-25(16)33(28,29)18-10-9-17(22)32-18/h5-10,12,16H,2-4,11H2,1H3,(H,23,24,26).
What are the key properties of methyl 4-[2-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carbonyl]amino]-1,3-thiazol-4-yl]benzoate?
methyl 4-[2-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carbonyl]amino]-1,3-thiazol-4-yl]benzoate has a molecular weight of 526.06 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carbonyl]amino]-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 16826657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).