N-[(4-methoxyphenyl)methyl]-1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide

C25H28N4O3S — CID 1096818

IUPACN-[(4-methoxyphenyl)methyl]-1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(C(=O)c3csc(Nc4ccc(C)cc4)n3)CC2)cc1
InChIInChI=1S/C25H28N4O3S/c1-17-3-7-20(8-4-17)27-25-28-22(16-33-25)24(31)29-13-11-19(12-14-29)23(30)26-15-18-5-9-21(32-2)10-6-18/h3-10,16,19H,11-15H2,1-2H3,(H,26,30)(H,27,28)
InChIKeyZYQIXXSXERCALS-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.37
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide

N-[(4-methoxyphenyl)methyl]-1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide (PubChem CID 1096818) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide
PubChem CID1096818
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC NameN-[(4-methoxyphenyl)methyl]-1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(C(=O)c3csc(Nc4ccc(C)cc4)n3)CC2)cc1
InChIInChI=1S/C25H28N4O3S/c1-17-3-7-20(8-4-17)27-25-28-22(16-33-25)24(31)29-13-11-19(12-14-29)23(30)26-15-18-5-9-21(32-2)10-6-18/h3-10,16,19H,11-15H2,1-2H3,(H,26,30)(H,27,28)
InChIKeyZYQIXXSXERCALS-UHFFFAOYSA-N
XLogP4.37
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide (CID 1096818) is N-[(4-methoxyphenyl)methyl]-1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide is COc1ccc(CNC(=O)C2CCN(C(=O)c3csc(Nc4ccc(C)cc4)n3)CC2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide?
The InChIKey is ZYQIXXSXERCALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-17-3-7-20(8-4-17)27-25-28-22(16-33-25)24(31)29-13-11-19(12-14-29)23(30)26-15-18-5-9-21(32-2)10-6-18/h3-10,16,19H,11-15H2,1-2H3,(H,26,30)(H,27,28).
What are the key properties of N-[(4-methoxyphenyl)methyl]-1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide?
N-[(4-methoxyphenyl)methyl]-1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 1096818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).