2-[cyclopropyl(ethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

C12H18N2O2S — CID 79393479

IUPAC2-[cyclopropyl(ethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCCN(c1nc(C(C)C)c(C(=O)O)s1)C1CC1
InChIInChI=1S/C12H18N2O2S/c1-4-14(8-5-6-8)12-13-9(7(2)3)10(17-12)11(15)16/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKeyWNBLMNODYGSEKZ-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.95
Rot. Bonds5

About 2-[cyclopropyl(ethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

2-[cyclopropyl(ethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 79393479) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-[cyclopropyl(ethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[cyclopropyl(ethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID79393479
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-[cyclopropyl(ethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCCN(c1nc(C(C)C)c(C(=O)O)s1)C1CC1
InChIInChI=1S/C12H18N2O2S/c1-4-14(8-5-6-8)12-13-9(7(2)3)10(17-12)11(15)16/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKeyWNBLMNODYGSEKZ-UHFFFAOYSA-N
XLogP2.95
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(ethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[cyclopropyl(ethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 79393479) is 2-[cyclopropyl(ethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[cyclopropyl(ethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[cyclopropyl(ethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is CCN(c1nc(C(C)C)c(C(=O)O)s1)C1CC1.
What is the InChIKey of 2-[cyclopropyl(ethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is WNBLMNODYGSEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-4-14(8-5-6-8)12-13-9(7(2)3)10(17-12)11(15)16/h7-8H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 2-[cyclopropyl(ethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
2-[cyclopropyl(ethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 254.35 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(ethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 79393479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).