1-[4-(1,3-dithian-2-yl)benzoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide

C21H25N3O2S3 — CID 51123076

IUPAC1-[4-(1,3-dithian-2-yl)benzoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCc1csc(NC(=O)C2CCN(C(=O)c3ccc(C4SCCCS4)cc3)CC2)n1
InChIInChI=1S/C21H25N3O2S3/c1-14-13-29-21(22-14)23-18(25)15-7-9-24(10-8-15)19(26)16-3-5-17(6-4-16)20-27-11-2-12-28-20/h3-6,13,15,20H,2,7-12H2,1H3,(H,22,23,25)
InChIKeyUUUQYUKRKDJTRX-UHFFFAOYSA-N
MW447.65 g/mol
LogP4.81
Rot. Bonds4

About 1-[4-(1,3-dithian-2-yl)benzoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide

1-[4-(1,3-dithian-2-yl)benzoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide (PubChem CID 51123076) has the molecular formula C21H25N3O2S3 and a molecular weight of 447.65 g/mol. Its IUPAC name is 1-[4-(1,3-dithian-2-yl)benzoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(1,3-dithian-2-yl)benzoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
PubChem CID51123076
Molecular FormulaC21H25N3O2S3
Molecular Weight447.65 g/mol
Exact Mass447.11
IUPAC Name1-[4-(1,3-dithian-2-yl)benzoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCc1csc(NC(=O)C2CCN(C(=O)c3ccc(C4SCCCS4)cc3)CC2)n1
InChIInChI=1S/C21H25N3O2S3/c1-14-13-29-21(22-14)23-18(25)15-7-9-24(10-8-15)19(26)16-3-5-17(6-4-16)20-27-11-2-12-28-20/h3-6,13,15,20H,2,7-12H2,1H3,(H,22,23,25)
InChIKeyUUUQYUKRKDJTRX-UHFFFAOYSA-N
XLogP4.81
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.65
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(difluoromethylsulfonyl)benzoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55952007
1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55952012
1-[4-[(2-methylphenyl)sulfamoyl]benzoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55952659
1-(3,5-dimethoxybenzoyl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 46471788
N-(4-methyl-1,3-thiazol-2-yl)-1-[4-(phenoxymethyl)benzoyl]piperidine-4-carboxamide
CID 55952791
1-[4-[methoxy(methyl)sulfamoyl]benzoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55951510
N-(4-methyl-1,3-thiazol-2-yl)-1-[4-(thiophen-2-ylsulfonylamino)benzoyl]piperidine-4-carboxamide
CID 55952664
N-(4-methyl-1,3-thiazol-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-4-carboxamide
CID 55952538
1-(4-bromo-2-methylbenzoyl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55952035
1-(2-bromobenzoyl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55952652
1-[3-(diethylsulfamoyl)-4-methylbenzoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55951754
ethane;N-(4-methyl-1,3-thiazol-2-yl)cyclohexanecarboxamide
CID 143608697

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dithian-2-yl)benzoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[4-(1,3-dithian-2-yl)benzoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide (CID 51123076) is 1-[4-(1,3-dithian-2-yl)benzoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(1,3-dithian-2-yl)benzoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[4-(1,3-dithian-2-yl)benzoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide is Cc1csc(NC(=O)C2CCN(C(=O)c3ccc(C4SCCCS4)cc3)CC2)n1.
What is the InChIKey of 1-[4-(1,3-dithian-2-yl)benzoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is UUUQYUKRKDJTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S3/c1-14-13-29-21(22-14)23-18(25)15-7-9-24(10-8-15)19(26)16-3-5-17(6-4-16)20-27-11-2-12-28-20/h3-6,13,15,20H,2,7-12H2,1H3,(H,22,23,25).
What are the key properties of 1-[4-(1,3-dithian-2-yl)benzoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
1-[4-(1,3-dithian-2-yl)benzoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 447.65 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dithian-2-yl)benzoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 51123076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).