N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide

C24H29N3O3S — CID 3533189

IUPACN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide
SMILESCOCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)c1cccs1
InChIInChI=1S/C24H29N3O3S/c1-25-13-6-11-21(25)18-27(17-20-9-4-3-5-10-20)23(28)19-26(14-8-15-30-2)24(29)22-12-7-16-31-22/h3-7,9-13,16H,8,14-15,17-19H2,1-2H3
InChIKeyUYCOMKQMQBQDGH-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.79
Rot. Bonds11

About N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide

N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide (PubChem CID 3533189) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide
PubChem CID3533189
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC NameN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide
SMILESCOCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)c1cccs1
InChIInChI=1S/C24H29N3O3S/c1-25-13-6-11-21(25)18-27(17-20-9-4-3-5-10-20)23(28)19-26(14-8-15-30-2)24(29)22-12-7-16-31-22/h3-7,9-13,16H,8,14-15,17-19H2,1-2H3
InChIKeyUYCOMKQMQBQDGH-UHFFFAOYSA-N
XLogP3.79
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 3925702
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide
CID 42776844
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)furan-2-carboxamide
CID 3395331
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-(3-methoxypropyl)benzamide
CID 4259717
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide
CID 3991241
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide
CID 42772142
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylpropanamide
CID 3903306
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide
CID 3938996
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide
CID 4011712
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-methylbutanamide
CID 42767381
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(3-methoxypropyl)benzamide
CID 4988651
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methoxy-N-(3-methoxypropyl)benzamide
CID 42777574

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide?
The IUPAC name of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide (CID 3533189) is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide?
The canonical SMILES for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide is COCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)c1cccs1.
What is the InChIKey of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide?
The InChIKey is UYCOMKQMQBQDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-25-13-6-11-21(25)18-27(17-20-9-4-3-5-10-20)23(28)19-26(14-8-15-30-2)24(29)22-12-7-16-31-22/h3-7,9-13,16H,8,14-15,17-19H2,1-2H3.
What are the key properties of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide?
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide has a molecular weight of 439.58 g/mol, XLogP of 3.79, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide is sourced from PubChem (CID 3533189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).