N-ethyl-1-(pyridin-4-ylmethyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide

C16H16N4OS — CID 138046350

IUPACN-ethyl-1-(pyridin-4-ylmethyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide
SMILESCCN(C(=O)c1cccn1Cc1ccncc1)c1nccs1
InChIInChI=1S/C16H16N4OS/c1-2-20(16-18-9-11-22-16)15(21)14-4-3-10-19(14)12-13-5-7-17-8-6-13/h3-11H,2,12H2,1H3
InChIKeyARMPYRDYHOSTAW-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.05
Rot. Bonds5

About N-ethyl-1-(pyridin-4-ylmethyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide

N-ethyl-1-(pyridin-4-ylmethyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide (PubChem CID 138046350) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is N-ethyl-1-(pyridin-4-ylmethyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-(pyridin-4-ylmethyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide
PubChem CID138046350
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC NameN-ethyl-1-(pyridin-4-ylmethyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide
SMILESCCN(C(=O)c1cccn1Cc1ccncc1)c1nccs1
InChIInChI=1S/C16H16N4OS/c1-2-20(16-18-9-11-22-16)15(21)14-4-3-10-19(14)12-13-5-7-17-8-6-13/h3-11H,2,12H2,1H3
InChIKeyARMPYRDYHOSTAW-UHFFFAOYSA-N
XLogP3.05
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(pyridin-4-ylmethyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide?
The IUPAC name of N-ethyl-1-(pyridin-4-ylmethyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide (CID 138046350) is N-ethyl-1-(pyridin-4-ylmethyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide.
What is the SMILES notation for N-ethyl-1-(pyridin-4-ylmethyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide?
The canonical SMILES for N-ethyl-1-(pyridin-4-ylmethyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide is CCN(C(=O)c1cccn1Cc1ccncc1)c1nccs1.
What is the InChIKey of N-ethyl-1-(pyridin-4-ylmethyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide?
The InChIKey is ARMPYRDYHOSTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-2-20(16-18-9-11-22-16)15(21)14-4-3-10-19(14)12-13-5-7-17-8-6-13/h3-11H,2,12H2,1H3.
What are the key properties of N-ethyl-1-(pyridin-4-ylmethyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide?
N-ethyl-1-(pyridin-4-ylmethyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide has a molecular weight of 312.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(pyridin-4-ylmethyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide is sourced from PubChem (CID 138046350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).