N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]acetamide

C22H32N4O3S — CID 4538535

IUPACN-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]acetamide
SMILESCOCCN(Cc1cccn1C)C(=O)CN(C(=O)Nc1ccc(SC)cc1)C(C)C
InChIInChI=1S/C22H32N4O3S/c1-17(2)26(22(28)23-18-8-10-20(30-5)11-9-18)16-21(27)25(13-14-29-4)15-19-7-6-12-24(19)3/h6-12,17H,13-16H2,1-5H3,(H,23,28)
InChIKeyORUKJYAVPXOANR-UHFFFAOYSA-N
MW432.59 g/mol
LogP3.66
Rot. Bonds10

About N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]acetamide

N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]acetamide (PubChem CID 4538535) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]acetamide
PubChem CID4538535
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC NameN-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]acetamide
SMILESCOCCN(Cc1cccn1C)C(=O)CN(C(=O)Nc1ccc(SC)cc1)C(C)C
InChIInChI=1S/C22H32N4O3S/c1-17(2)26(22(28)23-18-8-10-20(30-5)11-9-18)16-21(27)25(13-14-29-4)15-19-7-6-12-24(19)3/h6-12,17H,13-16H2,1-5H3,(H,23,28)
InChIKeyORUKJYAVPXOANR-UHFFFAOYSA-N
XLogP3.66
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4660693
2-[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3999524
1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfanylphenyl)urea
CID 4317615
N-(2-methoxyethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 3970624
N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide
CID 4034455
2-[[(2R)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 7415044
N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylacetamide
CID 42767969
2-[butyl(phenylcarbamoyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3460069
2-[2-methoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 5164133
2-[butan-2-yl-[(2-methylphenyl)carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3644116
2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4041937
(3S)-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-propan-2-ylhexanamide
CID 7415659

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]acetamide?
The IUPAC name of N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]acetamide (CID 4538535) is N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]acetamide?
The canonical SMILES for N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]acetamide is COCCN(Cc1cccn1C)C(=O)CN(C(=O)Nc1ccc(SC)cc1)C(C)C.
What is the InChIKey of N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]acetamide?
The InChIKey is ORUKJYAVPXOANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-17(2)26(22(28)23-18-8-10-20(30-5)11-9-18)16-21(27)25(13-14-29-4)15-19-7-6-12-24(19)3/h6-12,17H,13-16H2,1-5H3,(H,23,28).
What are the key properties of N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]acetamide?
N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]acetamide has a molecular weight of 432.59 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]acetamide is sourced from PubChem (CID 4538535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).