2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-2-ylanilino)-N-(4-methylpentyl)acetamide

C30H38N4O2S — CID 58135070

IUPAC2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-2-ylanilino)-N-(4-methylpentyl)acetamide
SMILESCc1ccc(-c2cccs2)cc1N(CC(=O)NCCCC(C)C)CC(=O)N(C)N1Cc2ccccc2C1
InChIInChI=1S/C30H38N4O2S/c1-22(2)9-7-15-31-29(35)20-33(27-17-24(14-13-23(27)3)28-12-8-16-37-28)21-30(36)32(4)34-18-25-10-5-6-11-26(25)19-34/h5-6,8,10-14,16-17,22H,7,9,15,18-21H2,1-4H3,(H,31,35)
InChIKeyWAQUXLFXSWTRJA-UHFFFAOYSA-N
MW518.73 g/mol
LogP5.47
Rot. Bonds11

About 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-2-ylanilino)-N-(4-methylpentyl)acetamide

2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-2-ylanilino)-N-(4-methylpentyl)acetamide (PubChem CID 58135070) has the molecular formula C30H38N4O2S and a molecular weight of 518.73 g/mol. Its IUPAC name is 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-2-ylanilino)-N-(4-methylpentyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-2-ylanilino)-N-(4-methylpentyl)acetamide
PubChem CID58135070
Molecular FormulaC30H38N4O2S
Molecular Weight518.73 g/mol
Exact Mass518.27
IUPAC Name2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-2-ylanilino)-N-(4-methylpentyl)acetamide
SMILESCc1ccc(-c2cccs2)cc1N(CC(=O)NCCCC(C)C)CC(=O)N(C)N1Cc2ccccc2C1
InChIInChI=1S/C30H38N4O2S/c1-22(2)9-7-15-31-29(35)20-33(27-17-24(14-13-23(27)3)28-12-8-16-37-28)21-30(36)32(4)34-18-25-10-5-6-11-26(25)19-34/h5-6,8,10-14,16-17,22H,7,9,15,18-21H2,1-4H3,(H,31,35)
InChIKeyWAQUXLFXSWTRJA-UHFFFAOYSA-N
XLogP5.47
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.73
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-2-ylanilino)-N-(4-methylpentyl)acetamide?
The IUPAC name of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-2-ylanilino)-N-(4-methylpentyl)acetamide (CID 58135070) is 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-2-ylanilino)-N-(4-methylpentyl)acetamide.
What is the SMILES notation for 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-2-ylanilino)-N-(4-methylpentyl)acetamide?
The canonical SMILES for 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-2-ylanilino)-N-(4-methylpentyl)acetamide is Cc1ccc(-c2cccs2)cc1N(CC(=O)NCCCC(C)C)CC(=O)N(C)N1Cc2ccccc2C1.
What is the InChIKey of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-2-ylanilino)-N-(4-methylpentyl)acetamide?
The InChIKey is WAQUXLFXSWTRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2S/c1-22(2)9-7-15-31-29(35)20-33(27-17-24(14-13-23(27)3)28-12-8-16-37-28)21-30(36)32(4)34-18-25-10-5-6-11-26(25)19-34/h5-6,8,10-14,16-17,22H,7,9,15,18-21H2,1-4H3,(H,31,35).
What are the key properties of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-2-ylanilino)-N-(4-methylpentyl)acetamide?
2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-2-ylanilino)-N-(4-methylpentyl)acetamide has a molecular weight of 518.73 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-2-ylanilino)-N-(4-methylpentyl)acetamide is sourced from PubChem (CID 58135070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).