1-[(2-acetamido-1,3-thiazol-5-yl)methyl]-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide

C21H28N4O2S — CID 163368447

IUPAC1-[(2-acetamido-1,3-thiazol-5-yl)methyl]-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
SMILESCC(=O)Nc1ncc(CN2CCC(C(=O)NC(C)c3ccc(C)cc3)CC2)s1
InChIInChI=1S/C21H28N4O2S/c1-14-4-6-17(7-5-14)15(2)23-20(27)18-8-10-25(11-9-18)13-19-12-22-21(28-19)24-16(3)26/h4-7,12,15,18H,8-11,13H2,1-3H3,(H,23,27)(H,22,24,26)
InChIKeyAGTLKBRVBMFZHH-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.50
Rot. Bonds6

About 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide

1-[(2-acetamido-1,3-thiazol-5-yl)methyl]-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 163368447) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-acetamido-1,3-thiazol-5-yl)methyl]-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
PubChem CID163368447
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name1-[(2-acetamido-1,3-thiazol-5-yl)methyl]-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
SMILESCC(=O)Nc1ncc(CN2CCC(C(=O)NC(C)c3ccc(C)cc3)CC2)s1
InChIInChI=1S/C21H28N4O2S/c1-14-4-6-17(7-5-14)15(2)23-20(27)18-8-10-25(11-9-18)13-19-12-22-21(28-19)24-16(3)26/h4-7,12,15,18H,8-11,13H2,1-3H3,(H,23,27)(H,22,24,26)
InChIKeyAGTLKBRVBMFZHH-UHFFFAOYSA-N
XLogP3.50
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide (CID 163368447) is 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide is CC(=O)Nc1ncc(CN2CCC(C(=O)NC(C)c3ccc(C)cc3)CC2)s1.
What is the InChIKey of 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is AGTLKBRVBMFZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-14-4-6-17(7-5-14)15(2)23-20(27)18-8-10-25(11-9-18)13-19-12-22-21(28-19)24-16(3)26/h4-7,12,15,18H,8-11,13H2,1-3H3,(H,23,27)(H,22,24,26).
What are the key properties of 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide?
1-[(2-acetamido-1,3-thiazol-5-yl)methyl]-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 400.55 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 163368447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).