cis-(1S,3R)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C14H20N2O3S — CID 122065542

IUPACcis-(1S,3R)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1nc(C)c(CCNC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)s1
InChIInChI=1S/C14H20N2O3S/c1-7-9(20-8(2)16-7)5-6-15-12(17)10-11(13(18)19)14(10,3)4/h10-11H,5-6H2,1-4H3,(H,15,17)(H,18,19)/t10-,11+/m0/s1
InChIKeyARADBTHFIRIGNJ-WDEREUQCSA-N
MW296.39 g/mol
LogP1.78
Rot. Bonds5

About cis-(1S,3R)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122065542) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is cis-(1S,3R)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122065542
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Namecis-(1S,3R)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1nc(C)c(CCNC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)s1
InChIInChI=1S/C14H20N2O3S/c1-7-9(20-8(2)16-7)5-6-15-12(17)10-11(13(18)19)14(10,3)4/h10-11H,5-6H2,1-4H3,(H,15,17)(H,18,19)/t10-,11+/m0/s1
InChIKeyARADBTHFIRIGNJ-WDEREUQCSA-N
XLogP1.78
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1S,3R)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]cyclopentanecarboxamide
CID 110395068
cis-(1R,2S)-2-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide
CID 126807323
(2S,5R)-5-(aminomethyl)-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]oxolane-2-carboxamide
CID 120800320
N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 120704422
N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]pentanamide
CID 110395064
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122001409
3-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835820
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111807283
3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 65232024
N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111520426
cis-(1R,3S)-2,2-dimethyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 114183241
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122001403

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122065542) is cis-(1S,3R)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is Cc1nc(C)c(CCNC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)s1.
What is the InChIKey of cis-(1S,3R)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is ARADBTHFIRIGNJ-WDEREUQCSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-7-9(20-8(2)16-7)5-6-15-12(17)10-11(13(18)19)14(10,3)4/h10-11H,5-6H2,1-4H3,(H,15,17)(H,18,19)/t10-,11+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122065542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).