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

C21H28N4O2S — CID 53149536

IUPACN-(4-methylphenyl)-4-[4-[2-(propanoylamino)ethyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
SMILESCCC(=O)NCCc1csc(C2CCN(C(=O)Nc3ccc(C)cc3)CC2)n1
InChIInChI=1S/C21H28N4O2S/c1-3-19(26)22-11-8-18-14-28-20(23-18)16-9-12-25(13-10-16)21(27)24-17-6-4-15(2)5-7-17/h4-7,14,16H,3,8-13H2,1-2H3,(H,22,26)(H,24,27)
InChIKeyZRRMJABYGPKONS-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.93
Rot. Bonds6

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

N-(4-methylphenyl)-4-[4-[2-(propanoylamino)ethyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide (PubChem CID 53149536) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-[4-[2-(propanoylamino)ethyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-[4-[2-(propanoylamino)ethyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
PubChem CID53149536
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameN-(4-methylphenyl)-4-[4-[2-(propanoylamino)ethyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
SMILESCCC(=O)NCCc1csc(C2CCN(C(=O)Nc3ccc(C)cc3)CC2)n1
InChIInChI=1S/C21H28N4O2S/c1-3-19(26)22-11-8-18-14-28-20(23-18)16-9-12-25(13-10-16)21(27)24-17-6-4-15(2)5-7-17/h4-7,14,16H,3,8-13H2,1-2H3,(H,22,26)(H,24,27)
InChIKeyZRRMJABYGPKONS-UHFFFAOYSA-N
XLogP3.93
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-[4-[2-(propanoylamino)ethyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide?
The IUPAC name of N-(4-methylphenyl)-4-[4-[2-(propanoylamino)ethyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide (CID 53149536) is N-(4-methylphenyl)-4-[4-[2-(propanoylamino)ethyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-4-[4-[2-(propanoylamino)ethyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-4-[4-[2-(propanoylamino)ethyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide is CCC(=O)NCCc1csc(C2CCN(C(=O)Nc3ccc(C)cc3)CC2)n1.
What is the InChIKey of N-(4-methylphenyl)-4-[4-[2-(propanoylamino)ethyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide?
The InChIKey is ZRRMJABYGPKONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-3-19(26)22-11-8-18-14-28-20(23-18)16-9-12-25(13-10-16)21(27)24-17-6-4-15(2)5-7-17/h4-7,14,16H,3,8-13H2,1-2H3,(H,22,26)(H,24,27).
What are the key properties of N-(4-methylphenyl)-4-[4-[2-(propanoylamino)ethyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide?
N-(4-methylphenyl)-4-[4-[2-(propanoylamino)ethyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide has a molecular weight of 400.55 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-[4-[2-(propanoylamino)ethyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 53149536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).