4-cyano-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide

C13H14N4OS — CID 122558978

IUPAC4-cyano-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCCc1nc(CCNC(=O)c2cc(C#N)c[nH]2)cs1
InChIInChI=1S/C13H14N4OS/c1-2-12-17-10(8-19-12)3-4-15-13(18)11-5-9(6-14)7-16-11/h5,7-8,16H,2-4H2,1H3,(H,15,18)
InChIKeySLTOEHXNQCHAAE-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.88
Rot. Bonds5

About 4-cyano-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide

4-cyano-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 122558978) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 4-cyano-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide
PubChem CID122558978
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name4-cyano-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCCc1nc(CCNC(=O)c2cc(C#N)c[nH]2)cs1
InChIInChI=1S/C13H14N4OS/c1-2-12-17-10(8-19-12)3-4-15-13(18)11-5-9(6-14)7-16-11/h5,7-8,16H,2-4H2,1H3,(H,15,18)
InChIKeySLTOEHXNQCHAAE-UHFFFAOYSA-N
XLogP1.88
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide (CID 122558978) is 4-cyano-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide is CCc1nc(CCNC(=O)c2cc(C#N)c[nH]2)cs1.
What is the InChIKey of 4-cyano-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is SLTOEHXNQCHAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-2-12-17-10(8-19-12)3-4-15-13(18)11-5-9(6-14)7-16-11/h5,7-8,16H,2-4H2,1H3,(H,15,18).
What are the key properties of 4-cyano-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide?
4-cyano-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 274.35 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 122558978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).