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

C21H34N2O3S — CID 68506840

IUPACtrans-(1R,3S)-3-[(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)[C@H]1CC[C@@](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+/t15-,21+/m1/s1
InChIKeyNAGUOXUORVTJNO-CIQWILMHSA-N
MW394.58 g/mol
LogP4.60
Rot. Bonds5

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

trans-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 68506840) has the molecular formula C21H34N2O3S and a molecular weight of 394.58 g/mol. Its IUPAC name is trans-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID68506840
Molecular FormulaC21H34N2O3S
Molecular Weight394.58 g/mol
Exact Mass394.23
IUPAC Nametrans-(1R,3S)-3-[(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)[C@H]1CC[C@@](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+/t15-,21+/m1/s1
InChIKeyNAGUOXUORVTJNO-CIQWILMHSA-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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 68506840) is trans-(1R,3S)-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 trans-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-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)[C@H]1CC[C@@](C)(C(=O)O)C1(C)C.
What is the InChIKey of trans-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is NAGUOXUORVTJNO-CIQWILMHSA-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+/t15-,21+/m1/s1.
What are the key properties of trans-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
trans-(1R,3S)-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 trans-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 68506840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).