2-(2-methoxyphenyl)-4-methyl-N-(4-pyrrolidin-1-ylbutyl)-1,3-thiazole-5-carboxamide

C20H27N3O2S — CID 59337762

IUPAC2-(2-methoxyphenyl)-4-methyl-N-(4-pyrrolidin-1-ylbutyl)-1,3-thiazole-5-carboxamide
SMILESCOc1ccccc1-c1nc(C)c(C(=O)NCCCCN2CCCC2)s1
InChIInChI=1S/C20H27N3O2S/c1-15-18(19(24)21-11-5-6-12-23-13-7-8-14-23)26-20(22-15)16-9-3-4-10-17(16)25-2/h3-4,9-10H,5-8,11-14H2,1-2H3,(H,21,24)
InChIKeyFLWRDGSLYCDQDM-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.73
Rot. Bonds8

About 2-(2-methoxyphenyl)-4-methyl-N-(4-pyrrolidin-1-ylbutyl)-1,3-thiazole-5-carboxamide

2-(2-methoxyphenyl)-4-methyl-N-(4-pyrrolidin-1-ylbutyl)-1,3-thiazole-5-carboxamide (PubChem CID 59337762) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-4-methyl-N-(4-pyrrolidin-1-ylbutyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-4-methyl-N-(4-pyrrolidin-1-ylbutyl)-1,3-thiazole-5-carboxamide
PubChem CID59337762
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name2-(2-methoxyphenyl)-4-methyl-N-(4-pyrrolidin-1-ylbutyl)-1,3-thiazole-5-carboxamide
SMILESCOc1ccccc1-c1nc(C)c(C(=O)NCCCCN2CCCC2)s1
InChIInChI=1S/C20H27N3O2S/c1-15-18(19(24)21-11-5-6-12-23-13-7-8-14-23)26-20(22-15)16-9-3-4-10-17(16)25-2/h3-4,9-10H,5-8,11-14H2,1-2H3,(H,21,24)
InChIKeyFLWRDGSLYCDQDM-UHFFFAOYSA-N
XLogP3.73
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-4-methyl-N-(4-pyrrolidin-1-ylbutyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(2-methoxyphenyl)-4-methyl-N-(4-pyrrolidin-1-ylbutyl)-1,3-thiazole-5-carboxamide (CID 59337762) is 2-(2-methoxyphenyl)-4-methyl-N-(4-pyrrolidin-1-ylbutyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(2-methoxyphenyl)-4-methyl-N-(4-pyrrolidin-1-ylbutyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(2-methoxyphenyl)-4-methyl-N-(4-pyrrolidin-1-ylbutyl)-1,3-thiazole-5-carboxamide is COc1ccccc1-c1nc(C)c(C(=O)NCCCCN2CCCC2)s1.
What is the InChIKey of 2-(2-methoxyphenyl)-4-methyl-N-(4-pyrrolidin-1-ylbutyl)-1,3-thiazole-5-carboxamide?
The InChIKey is FLWRDGSLYCDQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-15-18(19(24)21-11-5-6-12-23-13-7-8-14-23)26-20(22-15)16-9-3-4-10-17(16)25-2/h3-4,9-10H,5-8,11-14H2,1-2H3,(H,21,24).
What are the key properties of 2-(2-methoxyphenyl)-4-methyl-N-(4-pyrrolidin-1-ylbutyl)-1,3-thiazole-5-carboxamide?
2-(2-methoxyphenyl)-4-methyl-N-(4-pyrrolidin-1-ylbutyl)-1,3-thiazole-5-carboxamide has a molecular weight of 373.52 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-4-methyl-N-(4-pyrrolidin-1-ylbutyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59337762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).