5-amino-2-[3-[3-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)prop-1-ynyl]phenyl]-1,3-thiazole-4-carboxamide

C18H18N4O3S — CID 123732109

About 5-amino-2-[3-[3-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)prop-1-ynyl]phenyl]-1,3-thiazole-4-carboxamide

5-amino-2-[3-[3-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)prop-1-ynyl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 123732109) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 5-amino-2-[3-[3-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)prop-1-ynyl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-2-[3-[3-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)prop-1-ynyl]phenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 123732109
• Molecular Formula: C18H18N4O3S
• Molecular Weight: 370.43 g/mol
• Exact Mass: 370.11
• IUPAC Name: 5-amino-2-[3-[3-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)prop-1-ynyl]phenyl]-1,3-thiazole-4-carboxamide
• SMILES: CN1CCC(O)(CC#Cc2cccc(-c3nc(C(N)=O)c(N)s3)c2)C1=O
• InChI: InChI=1S/C18H18N4O3S/c1-22-9-8-18(25,17(22)24)7-3-5-11-4-2-6-12(10-11)16-21-13(14(19)23)15(20)26-16/h2,4,6,10,25H,7-9,20H2,1H3,(H2,19,23)
• InChIKey: BXVVGAIFBBKUQI-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 122.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.43
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[3-[3-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)prop-1-ynyl]phenyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-amino-2-[3-[3-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)prop-1-ynyl]phenyl]-1,3-thiazole-4-carboxamide (CID 123732109) is 5-amino-2-[3-[3-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)prop-1-ynyl]phenyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-amino-2-[3-[3-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)prop-1-ynyl]phenyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-amino-2-[3-[3-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)prop-1-ynyl]phenyl]-1,3-thiazole-4-carboxamide is CN1CCC(O)(CC#Cc2cccc(-c3nc(C(N)=O)c(N)s3)c2)C1=O.

What is the InChIKey of 5-amino-2-[3-[3-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)prop-1-ynyl]phenyl]-1,3-thiazole-4-carboxamide?

The InChIKey is BXVVGAIFBBKUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-22-9-8-18(25,17(22)24)7-3-5-11-4-2-6-12(10-11)16-21-13(14(19)23)15(20)26-16/h2,4,6,10,25H,7-9,20H2,1H3,(H2,19,23).

What are the key properties of 5-amino-2-[3-[3-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)prop-1-ynyl]phenyl]-1,3-thiazole-4-carboxamide?

5-amino-2-[3-[3-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)prop-1-ynyl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 370.43 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[3-[3-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)prop-1-ynyl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123732109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).