N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C16H16N4OS — CID 167069411

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESCc1nc(NC(=O)c2cccn2Cc2ccncc2)sc1C
InChIInChI=1S/C16H16N4OS/c1-11-12(2)22-16(18-11)19-15(21)14-4-3-9-20(14)10-13-5-7-17-8-6-13/h3-9H,10H2,1-2H3,(H,18,19,21)
InChIKeyYBRPYJCEYJBYRE-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.26
Rot. Bonds4

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 167069411) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID167069411
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESCc1nc(NC(=O)c2cccn2Cc2ccncc2)sc1C
InChIInChI=1S/C16H16N4OS/c1-11-12(2)22-16(18-11)19-15(21)14-4-3-9-20(14)10-13-5-7-17-8-6-13/h3-9H,10H2,1-2H3,(H,18,19,21)
InChIKeyYBRPYJCEYJBYRE-UHFFFAOYSA-N
XLogP3.26
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 167069411) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is Cc1nc(NC(=O)c2cccn2Cc2ccncc2)sc1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is YBRPYJCEYJBYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-11-12(2)22-16(18-11)19-15(21)14-4-3-9-20(14)10-13-5-7-17-8-6-13/h3-9H,10H2,1-2H3,(H,18,19,21).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 312.40 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 167069411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).