3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

C21H34N2O3S — CID 66867894

IUPAC3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCCCCc1cn(C(C)(C)C)s/c1=N/C(=O)C1CCC(C)(C(=O)O)C1(C)C
InChIInChI=1S/C21H34N2O3S/c1-8-9-10-14-13-23(19(2,3)4)27-17(14)22-16(24)15-11-12-21(7,18(25)26)20(15,5)6/h13,15H,8-12H2,1-7H3,(H,25,26)/b22-17+
InChIKeyNAGUOXUORVTJNO-OQKWZONESA-N
MW394.58 g/mol
LogP4.60
Rot. Bonds5

About 3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 66867894) has the molecular formula C21H34N2O3S and a molecular weight of 394.58 g/mol. Its IUPAC name is 3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID66867894
Molecular FormulaC21H34N2O3S
Molecular Weight394.58 g/mol
Exact Mass394.23
IUPAC Name3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCCCCc1cn(C(C)(C)C)s/c1=N/C(=O)C1CCC(C)(C(=O)O)C1(C)C
InChIInChI=1S/C21H34N2O3S/c1-8-9-10-14-13-23(19(2,3)4)27-17(14)22-16(24)15-11-12-21(7,18(25)26)20(15,5)6/h13,15H,8-12H2,1-7H3,(H,25,26)/b22-17+
InChIKeyNAGUOXUORVTJNO-OQKWZONESA-N
XLogP4.60
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-({[(5Z)-4-butyl-2-tert-butylisothiazol-5(2H)-ylidene]amino}carbonyl)-2,2,3-trimethylcyclopentanecarboxylate
CID 25173327
Methyl 3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 25173328
3-({[(5Z)-4-butyl-2-tert-butylisothiazol-5(2H)-ylidene]amino}carbonyl)-2,2,3-trimethylcyclopentanecarboxylic acid
CID 25173330
methyl (1S,3R)-3-({[(5Z)-4-butyl-2-tert-butylisothiazol-5(2H)-ylidene]amino}carbonyl)-2,2,3-trimethylcyclopentanecarboxylate
CID 46186784
cis-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-3-hydroxy-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 46202457
methyl (1R,3S)-3-({[(5Z)-4-butyl-2-tert-butylisothiazol-5(2H)-ylidene]amino}carbonyl)-1,2,2-trimethylcyclopentanecarboxylate
CID 46204718
trans-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 57328829
methyl (1R,3S)-3-({[(5Z)-4-butyl-2-tert-butylisothiazol-5(2H)-ylidene]amino}carbonyl)-2,2,3-trimethylcyclopentanecarboxylate
CID 67315566
cis-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
CID 67315569
trans-ethyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylate
CID 67315771
trans-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1-ethyl-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 67315772
trans-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1-ethyl-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 67315841

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of 3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 66867894) is 3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is CCCCc1cn(C(C)(C)C)s/c1=N/C(=O)C1CCC(C)(C(=O)O)C1(C)C.
What is the InChIKey of 3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is NAGUOXUORVTJNO-OQKWZONESA-N. The full InChI is InChI=1S/C21H34N2O3S/c1-8-9-10-14-13-23(19(2,3)4)27-17(14)22-16(24)15-11-12-21(7,18(25)26)20(15,5)6/h13,15H,8-12H2,1-7H3,(H,25,26)/b22-17+.
What are the key properties of 3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 394.58 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 66867894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).