N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide

C27H35N3O3S — CID 3938996

IUPACN-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide
SMILESCOCCN(Cc1cccn1Cc1ccccc1)C(=O)CN(CCC(C)C)C(=O)c1cccs1
InChIInChI=1S/C27H35N3O3S/c1-22(2)13-15-30(27(32)25-12-8-18-34-25)21-26(31)29(16-17-33-3)20-24-11-7-14-28(24)19-23-9-5-4-6-10-23/h4-12,14,18,22H,13,15-17,19-21H2,1-3H3
InChIKeyCGPKAEASDLFEFI-UHFFFAOYSA-N
MW481.66 g/mol
LogP4.76
Rot. Bonds13

About N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide

N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide (PubChem CID 3938996) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide
PubChem CID3938996
Molecular FormulaC27H35N3O3S
Molecular Weight481.66 g/mol
Exact Mass481.24
IUPAC NameN-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide
SMILESCOCCN(Cc1cccn1Cc1ccccc1)C(=O)CN(CCC(C)C)C(=O)c1cccs1
InChIInChI=1S/C27H35N3O3S/c1-22(2)13-15-30(27(32)25-12-8-18-34-25)21-26(31)29(16-17-33-3)20-24-11-7-14-28(24)19-23-9-5-4-6-10-23/h4-12,14,18,22H,13,15-17,19-21H2,1-3H3
InChIKeyCGPKAEASDLFEFI-UHFFFAOYSA-N
XLogP4.76
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.66
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide
CID 42776844
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-(3-methylbutyl)butanamide
CID 5037197
2-[acetyl(2-methylpropyl)amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide
CID 4306873
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]-2-(4-methoxyphenyl)-N-(2-methylpropyl)acetamide
CID 4283219
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-ethylthiophene-2-carboxamide
CID 42776771
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 3975085
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide
CID 3533189
2-[acetyl-[(2S)-butan-2-yl]amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide
CID 7226730
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-bromo-N-(2-methoxyethyl)benzamide
CID 42776833
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylpropanamide
CID 42776826
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-propan-2-ylfuran-2-carboxamide
CID 3566548

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide?
The IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide (CID 3938996) is N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide?
The canonical SMILES for N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide is COCCN(Cc1cccn1Cc1ccccc1)C(=O)CN(CCC(C)C)C(=O)c1cccs1.
What is the InChIKey of N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide?
The InChIKey is CGPKAEASDLFEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-22(2)13-15-30(27(32)25-12-8-18-34-25)21-26(31)29(16-17-33-3)20-24-11-7-14-28(24)19-23-9-5-4-6-10-23/h4-12,14,18,22H,13,15-17,19-21H2,1-3H3.
What are the key properties of N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide?
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide has a molecular weight of 481.66 g/mol, XLogP of 4.76, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide is sourced from PubChem (CID 3938996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).