4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1,3-thiazole-2-carboxamide

C30H39N3OS — CID 155524393

IUPAC4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)c1ccc(-c2nc(C(=O)NCC3CCNCC3)sc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H39N3OS/c1-29(2,3)23-11-7-21(8-12-23)25-26(22-9-13-24(14-10-22)30(4,5)6)35-28(33-25)27(34)32-19-20-15-17-31-18-16-20/h7-14,20,31H,15-19H2,1-6H3,(H,32,34)
InChIKeyJVNAGROVVXOLAA-UHFFFAOYSA-N
MW489.73 g/mol
LogP6.80
Rot. Bonds5

About 4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1,3-thiazole-2-carboxamide

4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1,3-thiazole-2-carboxamide (PubChem CID 155524393) has the molecular formula C30H39N3OS and a molecular weight of 489.73 g/mol. Its IUPAC name is 4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1,3-thiazole-2-carboxamide
PubChem CID155524393
Molecular FormulaC30H39N3OS
Molecular Weight489.73 g/mol
Exact Mass489.28
IUPAC Name4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)c1ccc(-c2nc(C(=O)NCC3CCNCC3)sc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H39N3OS/c1-29(2,3)23-11-7-21(8-12-23)25-26(22-9-13-24(14-10-22)30(4,5)6)35-28(33-25)27(34)32-19-20-15-17-31-18-16-20/h7-14,20,31H,15-19H2,1-6H3,(H,32,34)
InChIKeyJVNAGROVVXOLAA-UHFFFAOYSA-N
XLogP6.80
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.73
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Fluorophenyl)-5-[2-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxamide
CID 10433314
N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[5-methyl-2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxamide
CID 71563366
2-[4-(2-Benzyl)piperazine-1-yl]-N-[4-(2-methylthiazol-4-yl)phenyl]acetamide (5o)
CID 73443010
N'-(2,6-Dimethylphenyl)-N-{2-[2-(4-methylphenyl)-1,3-thiazol-4-YL]ethyl}ethanediamide
CID 7287552
N1-(3-acetamidophenyl)-N2-(2-(4-methyl-2-phenylthiazol-5-yl)ethyl)oxalamide
CID 16031939
2-(4-tert-butylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-propan-2-yl-1,3-thiazole-4-carboxamide
CID 44526063
2-(4-tert-butylphenyl)-5-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
CID 44526064
2-(4-Cyclohexylpiperazine-1-yl)-N-[4-(2-methylthiazol-4-yl)pheny])acetamide (5c)
CID 129625894
N'-(2-Ethylphenyl)-N-{2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-YL]ethyl}ethanediamide
CID 7216552
N1-(4-ethylphenyl)-N2-(2-(4-methyl-2-(p-tolyl)thiazol-5-yl)ethyl)oxalamide
CID 7222933
N1-(2,4-difluorophenyl)-N2-(2-(2-(p-tolyl)thiazol-4-yl)ethyl)oxalamide
CID 7287542
4-tert-butyl-N-{2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}benzamide
CID 7207721

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1,3-thiazole-2-carboxamide (CID 155524393) is 4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1,3-thiazole-2-carboxamide is CC(C)(C)c1ccc(-c2nc(C(=O)NCC3CCNCC3)sc2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1,3-thiazole-2-carboxamide?
The InChIKey is JVNAGROVVXOLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3OS/c1-29(2,3)23-11-7-21(8-12-23)25-26(22-9-13-24(14-10-22)30(4,5)6)35-28(33-25)27(34)32-19-20-15-17-31-18-16-20/h7-14,20,31H,15-19H2,1-6H3,(H,32,34).
What are the key properties of 4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1,3-thiazole-2-carboxamide?
4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1,3-thiazole-2-carboxamide has a molecular weight of 489.73 g/mol, XLogP of 6.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 155524393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).