N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

C20H21N3O3S3 — CID 2461136

IUPACN-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)n2)cc1
InChIInChI=1S/C20H21N3O3S3/c1-14-4-6-15(7-5-14)17-13-28-20(21-17)22-19(24)16-8-10-23(11-9-16)29(25,26)18-3-2-12-27-18/h2-7,12-13,16H,8-11H2,1H3,(H,21,22,24)
InChIKeyKFXBEFOIUWYBHB-UHFFFAOYSA-N
MW447.61 g/mol
LogP4.22
Rot. Bonds5

About N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 2461136) has the molecular formula C20H21N3O3S3 and a molecular weight of 447.61 g/mol. Its IUPAC name is N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID2461136
Molecular FormulaC20H21N3O3S3
Molecular Weight447.61 g/mol
Exact Mass447.07
IUPAC NameN-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)n2)cc1
InChIInChI=1S/C20H21N3O3S3/c1-14-4-6-15(7-5-14)17-13-28-20(21-17)22-19(24)16-8-10-23(11-9-16)29(25,26)18-3-2-12-27-18/h2-7,12-13,16H,8-11H2,1H3,(H,21,22,24)
InChIKeyKFXBEFOIUWYBHB-UHFFFAOYSA-N
XLogP4.22
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 2461136) is N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is Cc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)n2)cc1.
What is the InChIKey of N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is KFXBEFOIUWYBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S3/c1-14-4-6-15(7-5-14)17-13-28-20(21-17)22-19(24)16-8-10-23(11-9-16)29(25,26)18-3-2-12-27-18/h2-7,12-13,16H,8-11H2,1H3,(H,21,22,24).
What are the key properties of N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 447.61 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 2461136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).