cis-(1R,2S)-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C13H18N2O3S — CID 125132098

IUPACcis-(1R,2S)-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(C)c1nc(CCNC(=O)[C@H]2C[C@H]2C(=O)O)cs1
InChIInChI=1S/C13H18N2O3S/c1-7(2)12-15-8(6-19-12)3-4-14-11(16)9-5-10(9)13(17)18/h6-7,9-10H,3-5H2,1-2H3,(H,14,16)(H,17,18)/t9-,10+/m0/s1
InChIKeyXDDXWVIZWVTGTD-VHSXEESVSA-N
MW282.37 g/mol
LogP1.65
Rot. Bonds6

About cis-(1R,2S)-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125132098) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is cis-(1R,2S)-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125132098
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Namecis-(1R,2S)-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(C)c1nc(CCNC(=O)[C@H]2C[C@H]2C(=O)O)cs1
InChIInChI=1S/C13H18N2O3S/c1-7(2)12-15-8(6-19-12)3-4-14-11(16)9-5-10(9)13(17)18/h6-7,9-10H,3-5H2,1-2H3,(H,14,16)(H,17,18)/t9-,10+/m0/s1
InChIKeyXDDXWVIZWVTGTD-VHSXEESVSA-N
XLogP1.65
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 103790265
trans-(1R,2R)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 97323969
cis-(1R,2S)-4-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 106032480
4-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122000069
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxamide
CID 120940510
(2R)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]piperidine-2-carboxamide;dihydrochloride
CID 119869426
2-amino-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]acetamide;dihydrochloride
CID 119869470
5-(4-hydroxyphenyl)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrazolidine-3-carboxamide
CID 134077046
N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]morpholine-3-carboxamide;dihydrochloride
CID 119869432
2-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]thiomorpholine-4-carboxamide
CID 71933418
(3aR,6aR)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 124568089
(3R)-1-cyclopentyl-5-oxo-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxamide
CID 97119490

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 125132098) is cis-(1R,2S)-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is CC(C)c1nc(CCNC(=O)[C@H]2C[C@H]2C(=O)O)cs1.
What is the InChIKey of cis-(1R,2S)-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is XDDXWVIZWVTGTD-VHSXEESVSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-7(2)12-15-8(6-19-12)3-4-14-11(16)9-5-10(9)13(17)18/h6-7,9-10H,3-5H2,1-2H3,(H,14,16)(H,17,18)/t9-,10+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 282.37 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125132098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).