N-benzyl-2-[benzylcarbamoyl(propan-2-yl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C26H31N3O2S — CID 5017970

IUPACN-benzyl-2-[benzylcarbamoyl(propan-2-yl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)NCc2ccccc2)C(C)C)s1
InChIInChI=1S/C26H31N3O2S/c1-20(2)29(26(31)27-16-22-10-6-4-7-11-22)19-25(30)28(17-23-12-8-5-9-13-23)18-24-15-14-21(3)32-24/h4-15,20H,16-19H2,1-3H3,(H,27,31)
InChIKeyKBAFSZZWMHESNZ-UHFFFAOYSA-N
MW449.62 g/mol
LogP5.21
Rot. Bonds9

About N-benzyl-2-[benzylcarbamoyl(propan-2-yl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[benzylcarbamoyl(propan-2-yl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 5017970) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-benzyl-2-[benzylcarbamoyl(propan-2-yl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[benzylcarbamoyl(propan-2-yl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID5017970
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC NameN-benzyl-2-[benzylcarbamoyl(propan-2-yl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)NCc2ccccc2)C(C)C)s1
InChIInChI=1S/C26H31N3O2S/c1-20(2)29(26(31)27-16-22-10-6-4-7-11-22)19-25(30)28(17-23-12-8-5-9-13-23)18-24-15-14-21(3)32-24/h4-15,20H,16-19H2,1-3H3,(H,27,31)
InChIKeyKBAFSZZWMHESNZ-UHFFFAOYSA-N
XLogP5.21
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 1060124
N-benzyl-2-[benzylcarbamoyl(tert-butyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4314524
N-benzyl-2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 1060108
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide
CID 1059749
N-benzyl-2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 1060106
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 1059752
2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3668488
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]hexanamide
CID 7416953
N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylpropanamide
CID 5097419
(2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-chloropropanamide
CID 7271354
2-[(5-methylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 62056404
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-2-methylpropanamide
CID 3892884

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[benzylcarbamoyl(propan-2-yl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[benzylcarbamoyl(propan-2-yl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 5017970) is N-benzyl-2-[benzylcarbamoyl(propan-2-yl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[benzylcarbamoyl(propan-2-yl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[benzylcarbamoyl(propan-2-yl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)NCc2ccccc2)C(C)C)s1.
What is the InChIKey of N-benzyl-2-[benzylcarbamoyl(propan-2-yl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is KBAFSZZWMHESNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-20(2)29(26(31)27-16-22-10-6-4-7-11-22)19-25(30)28(17-23-12-8-5-9-13-23)18-24-15-14-21(3)32-24/h4-15,20H,16-19H2,1-3H3,(H,27,31).
What are the key properties of N-benzyl-2-[benzylcarbamoyl(propan-2-yl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[benzylcarbamoyl(propan-2-yl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 449.62 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[benzylcarbamoyl(propan-2-yl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 5017970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).