N-[3-(3-acetamidopropyl)-4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-2-carboxamide

C24H28N4O4S — CID 142261217

IUPACN-[3-(3-acetamidopropyl)-4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-2-carboxamide
SMILESCC(=O)NCCCn1c(-c2ccc(OC(C)C)cc2)cs/c1=N\C(=O)c1cccc(CO)n1
InChIInChI=1S/C24H28N4O4S/c1-16(2)32-20-10-8-18(9-11-20)22-15-33-24(28(22)13-5-12-25-17(3)30)27-23(31)21-7-4-6-19(14-29)26-21/h4,6-11,15-16,29H,5,12-14H2,1-3H3,(H,25,30)/b27-24-
InChIKeyKOQMVNKZMPJDCF-PNHLSOANSA-N
MW468.58 g/mol
LogP3.16
Rot. Bonds9

About N-[3-(3-acetamidopropyl)-4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-2-carboxamide

N-[3-(3-acetamidopropyl)-4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-2-carboxamide (PubChem CID 142261217) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[3-(3-acetamidopropyl)-4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-acetamidopropyl)-4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-2-carboxamide
PubChem CID142261217
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC NameN-[3-(3-acetamidopropyl)-4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-2-carboxamide
SMILESCC(=O)NCCCn1c(-c2ccc(OC(C)C)cc2)cs/c1=N\C(=O)c1cccc(CO)n1
InChIInChI=1S/C24H28N4O4S/c1-16(2)32-20-10-8-18(9-11-20)22-15-33-24(28(22)13-5-12-25-17(3)30)27-23(31)21-7-4-6-19(14-29)26-21/h4,6-11,15-16,29H,5,12-14H2,1-3H3,(H,25,30)/b27-24-
InChIKeyKOQMVNKZMPJDCF-PNHLSOANSA-N
XLogP3.16
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-acetamidopropyl)-4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-(3-acetamidopropyl)-4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-2-carboxamide (CID 142261217) is N-[3-(3-acetamidopropyl)-4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(3-acetamidopropyl)-4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-(3-acetamidopropyl)-4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-2-carboxamide is CC(=O)NCCCn1c(-c2ccc(OC(C)C)cc2)cs/c1=N\C(=O)c1cccc(CO)n1.
What is the InChIKey of N-[3-(3-acetamidopropyl)-4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-2-carboxamide?
The InChIKey is KOQMVNKZMPJDCF-PNHLSOANSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-16(2)32-20-10-8-18(9-11-20)22-15-33-24(28(22)13-5-12-25-17(3)30)27-23(31)21-7-4-6-19(14-29)26-21/h4,6-11,15-16,29H,5,12-14H2,1-3H3,(H,25,30)/b27-24-.
What are the key properties of N-[3-(3-acetamidopropyl)-4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-2-carboxamide?
N-[3-(3-acetamidopropyl)-4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-2-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-acetamidopropyl)-4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-2-carboxamide is sourced from PubChem (CID 142261217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).