2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]-1-(2-pyridin-2-ylethyl)pyrrole-3-carboxamide

C26H23N5OS — CID 134082337

IUPAC2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]-1-(2-pyridin-2-ylethyl)pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2csc(Nc3cccc4ccccc34)n2)n1CCc1ccccn1
InChIInChI=1S/C26H23N5OS/c1-17-21(25(27)32)15-24(31(17)14-12-19-9-4-5-13-28-19)23-16-33-26(30-23)29-22-11-6-8-18-7-2-3-10-20(18)22/h2-11,13,15-16H,12,14H2,1H3,(H2,27,32)(H,29,30)
InChIKeyHSELUYASGZTFLI-UHFFFAOYSA-N
MW453.57 g/mol
LogP5.55
Rot. Bonds7

About 2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]-1-(2-pyridin-2-ylethyl)pyrrole-3-carboxamide

2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]-1-(2-pyridin-2-ylethyl)pyrrole-3-carboxamide (PubChem CID 134082337) has the molecular formula C26H23N5OS and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]-1-(2-pyridin-2-ylethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]-1-(2-pyridin-2-ylethyl)pyrrole-3-carboxamide
PubChem CID134082337
Molecular FormulaC26H23N5OS
Molecular Weight453.57 g/mol
Exact Mass453.16
IUPAC Name2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]-1-(2-pyridin-2-ylethyl)pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2csc(Nc3cccc4ccccc34)n2)n1CCc1ccccn1
InChIInChI=1S/C26H23N5OS/c1-17-21(25(27)32)15-24(31(17)14-12-19-9-4-5-13-28-19)23-16-33-26(30-23)29-22-11-6-8-18-7-2-3-10-20(18)22/h2-11,13,15-16H,12,14H2,1H3,(H2,27,32)(H,29,30)
InChIKeyHSELUYASGZTFLI-UHFFFAOYSA-N
XLogP5.55
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]-1-(2-pyridin-2-ylethyl)pyrrole-3-carboxamide?
The IUPAC name of 2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]-1-(2-pyridin-2-ylethyl)pyrrole-3-carboxamide (CID 134082337) is 2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]-1-(2-pyridin-2-ylethyl)pyrrole-3-carboxamide.
What is the SMILES notation for 2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]-1-(2-pyridin-2-ylethyl)pyrrole-3-carboxamide?
The canonical SMILES for 2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]-1-(2-pyridin-2-ylethyl)pyrrole-3-carboxamide is Cc1c(C(N)=O)cc(-c2csc(Nc3cccc4ccccc34)n2)n1CCc1ccccn1.
What is the InChIKey of 2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]-1-(2-pyridin-2-ylethyl)pyrrole-3-carboxamide?
The InChIKey is HSELUYASGZTFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5OS/c1-17-21(25(27)32)15-24(31(17)14-12-19-9-4-5-13-28-19)23-16-33-26(30-23)29-22-11-6-8-18-7-2-3-10-20(18)22/h2-11,13,15-16H,12,14H2,1H3,(H2,27,32)(H,29,30).
What are the key properties of 2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]-1-(2-pyridin-2-ylethyl)pyrrole-3-carboxamide?
2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]-1-(2-pyridin-2-ylethyl)pyrrole-3-carboxamide has a molecular weight of 453.57 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]-1-(2-pyridin-2-ylethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 134082337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).