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

C22H36N2O3S — CID 46204718

IUPACtrans-methyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
SMILESCCCCc1cn(C(C)(C)C)s/c1=N/C(=O)[C@H]1CC[C@@](C)(C(=O)OC)C1(C)C
InChIInChI=1S/C22H36N2O3S/c1-9-10-11-15-14-24(20(2,3)4)28-18(15)23-17(25)16-12-13-22(7,19(26)27-8)21(16,5)6/h14,16H,9-13H2,1-8H3/b23-18+/t16-,22+/m1/s1
InChIKeyIEOMXHKHPAFNNP-CHGYMZDYSA-N
MW408.61 g/mol
LogP4.69
Rot. Bonds5

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

trans-methyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate (PubChem CID 46204718) has the molecular formula C22H36N2O3S and a molecular weight of 408.61 g/mol. Its IUPAC name is trans-methyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
PubChem CID46204718
Molecular FormulaC22H36N2O3S
Molecular Weight408.61 g/mol
Exact Mass408.24
IUPAC Nametrans-methyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
SMILESCCCCc1cn(C(C)(C)C)s/c1=N/C(=O)[C@H]1CC[C@@](C)(C(=O)OC)C1(C)C
InChIInChI=1S/C22H36N2O3S/c1-9-10-11-15-14-24(20(2,3)4)28-18(15)23-17(25)16-12-13-22(7,19(26)27-8)21(16,5)6/h14,16H,9-13H2,1-8H3/b23-18+/t16-,22+/m1/s1
InChIKeyIEOMXHKHPAFNNP-CHGYMZDYSA-N
XLogP4.69
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate (CID 46204718) is trans-methyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate is CCCCc1cn(C(C)(C)C)s/c1=N/C(=O)[C@H]1CC[C@@](C)(C(=O)OC)C1(C)C.
What is the InChIKey of trans-methyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
The InChIKey is IEOMXHKHPAFNNP-CHGYMZDYSA-N. The full InChI is InChI=1S/C22H36N2O3S/c1-9-10-11-15-14-24(20(2,3)4)28-18(15)23-17(25)16-12-13-22(7,19(26)27-8)21(16,5)6/h14,16H,9-13H2,1-8H3/b23-18+/t16-,22+/m1/s1.
What are the key properties of trans-methyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
trans-methyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate has a molecular weight of 408.61 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 46204718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).