N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide

C21H22N4O3S — CID 56655134

IUPACN-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cncc(-c3cccs3)c2)cc1C(=O)NCCCN
InChIInChI=1S/C21H22N4O3S/c1-28-18-6-5-16(11-17(18)21(27)24-8-3-7-22)25-20(26)15-10-14(12-23-13-15)19-4-2-9-29-19/h2,4-6,9-13H,3,7-8,22H2,1H3,(H,24,27)(H,25,26)
InChIKeyPELJGDBXQKTELC-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.15
Rot. Bonds8

About N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide

N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide (PubChem CID 56655134) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide
PubChem CID56655134
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cncc(-c3cccs3)c2)cc1C(=O)NCCCN
InChIInChI=1S/C21H22N4O3S/c1-28-18-6-5-16(11-17(18)21(27)24-8-3-7-22)25-20(26)15-10-14(12-23-13-15)19-4-2-9-29-19/h2,4-6,9-13H,3,7-8,22H2,1H3,(H,24,27)(H,25,26)
InChIKeyPELJGDBXQKTELC-UHFFFAOYSA-N
XLogP3.15
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide?
The IUPAC name of N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide (CID 56655134) is N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide?
The canonical SMILES for N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide is COc1ccc(NC(=O)c2cncc(-c3cccs3)c2)cc1C(=O)NCCCN.
What is the InChIKey of N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide?
The InChIKey is PELJGDBXQKTELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-28-18-6-5-16(11-17(18)21(27)24-8-3-7-22)25-20(26)15-10-14(12-23-13-15)19-4-2-9-29-19/h2,4-6,9-13H,3,7-8,22H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide?
N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 56655134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).