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

C25H28N4O2S — CID 35263116

IUPAC1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
SMILESCc1ccc(Nc2nc(C(=O)N3CCC(C(=O)N[C@@H](C)c4ccccc4)CC3)cs2)cc1
InChIInChI=1S/C25H28N4O2S/c1-17-8-10-21(11-9-17)27-25-28-22(16-32-25)24(31)29-14-12-20(13-15-29)23(30)26-18(2)19-6-4-3-5-7-19/h3-11,16,18,20H,12-15H2,1-2H3,(H,26,30)(H,27,28)/t18-/m0/s1
InChIKeyNZZULCOPUSCCPK-SFHVURJKSA-N
MW448.59 g/mol
LogP4.92
Rot. Bonds6

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

1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide (PubChem CID 35263116) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
PubChem CID35263116
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
SMILESCc1ccc(Nc2nc(C(=O)N3CCC(C(=O)N[C@@H](C)c4ccccc4)CC3)cs2)cc1
InChIInChI=1S/C25H28N4O2S/c1-17-8-10-21(11-9-17)27-25-28-22(16-32-25)24(31)29-14-12-20(13-15-29)23(30)26-18(2)19-6-4-3-5-7-19/h3-11,16,18,20H,12-15H2,1-2H3,(H,26,30)(H,27,28)/t18-/m0/s1
InChIKeyNZZULCOPUSCCPK-SFHVURJKSA-N
XLogP4.92
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide (CID 35263116) is 1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide is Cc1ccc(Nc2nc(C(=O)N3CCC(C(=O)N[C@@H](C)c4ccccc4)CC3)cs2)cc1.
What is the InChIKey of 1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide?
The InChIKey is NZZULCOPUSCCPK-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-17-8-10-21(11-9-17)27-25-28-22(16-32-25)24(31)29-14-12-20(13-15-29)23(30)26-18(2)19-6-4-3-5-7-19/h3-11,16,18,20H,12-15H2,1-2H3,(H,26,30)(H,27,28)/t18-/m0/s1.
What are the key properties of 1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide?
1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide is sourced from PubChem (CID 35263116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).