2-[[1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxamide

C21H20N4O3S2 — CID 78828208

IUPAC2-[[1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(N2C(=O)CCC(C(=O)Nc3ncc(C(N)=O)s3)C2c2cccs2)cc1
InChIInChI=1S/C21H20N4O3S2/c1-12-4-6-13(7-5-12)25-17(26)9-8-14(18(25)15-3-2-10-29-15)20(28)24-21-23-11-16(30-21)19(22)27/h2-7,10-11,14,18H,8-9H2,1H3,(H2,22,27)(H,23,24,28)
InChIKeyNTXKPGMUHCGTLV-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.73
Rot. Bonds5

About 2-[[1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxamide

2-[[1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 78828208) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[[1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxamide
PubChem CID78828208
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Name2-[[1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(N2C(=O)CCC(C(=O)Nc3ncc(C(N)=O)s3)C2c2cccs2)cc1
InChIInChI=1S/C21H20N4O3S2/c1-12-4-6-13(7-5-12)25-17(26)9-8-14(18(25)15-3-2-10-29-15)20(28)24-21-23-11-16(30-21)19(22)27/h2-7,10-11,14,18H,8-9H2,1H3,(H2,22,27)(H,23,24,28)
InChIKeyNTXKPGMUHCGTLV-UHFFFAOYSA-N
XLogP3.73
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxamide (CID 78828208) is 2-[[1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxamide is Cc1ccc(N2C(=O)CCC(C(=O)Nc3ncc(C(N)=O)s3)C2c2cccs2)cc1.
What is the InChIKey of 2-[[1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is NTXKPGMUHCGTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-12-4-6-13(7-5-12)25-17(26)9-8-14(18(25)15-3-2-10-29-15)20(28)24-21-23-11-16(30-21)19(22)27/h2-7,10-11,14,18H,8-9H2,1H3,(H2,22,27)(H,23,24,28).
What are the key properties of 2-[[1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxamide?
2-[[1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 78828208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).