N-benzyl-2-[dimethylcarbamoyl(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C22H31N3O2S — CID 4670444

IUPACN-benzyl-2-[dimethylcarbamoyl(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccsc1CN(Cc1ccccc1)C(=O)CN(CC(C)C)C(=O)N(C)C
InChIInChI=1S/C22H31N3O2S/c1-17(2)13-25(22(27)23(4)5)16-21(26)24(14-19-9-7-6-8-10-19)15-20-18(3)11-12-28-20/h6-12,17H,13-16H2,1-5H3
InChIKeyVQDVCAUHZZIJLK-UHFFFAOYSA-N
MW401.58 g/mol
LogP4.22
Rot. Bonds8

About N-benzyl-2-[dimethylcarbamoyl(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[dimethylcarbamoyl(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4670444) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is N-benzyl-2-[dimethylcarbamoyl(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[dimethylcarbamoyl(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID4670444
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC NameN-benzyl-2-[dimethylcarbamoyl(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccsc1CN(Cc1ccccc1)C(=O)CN(CC(C)C)C(=O)N(C)C
InChIInChI=1S/C22H31N3O2S/c1-17(2)13-25(22(27)23(4)5)16-21(26)24(14-19-9-7-6-8-10-19)15-20-18(3)11-12-28-20/h6-12,17H,13-16H2,1-5H3
InChIKeyVQDVCAUHZZIJLK-UHFFFAOYSA-N
XLogP4.22
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-(2-methylpropyl)benzamide
CID 4106870
N-benzyl-2-[dimethylcarbamoyl(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3653150
N-benzyl-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3437508
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 3703676
N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4592676
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 3629924
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide
CID 1028726
[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]azanium
CID 7327186
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 4082889
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]hexanamide
CID 7349963
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)heptanamide
CID 24717931
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]naphthalene-1-carboxamide
CID 93111336

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[dimethylcarbamoyl(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[dimethylcarbamoyl(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 4670444) is N-benzyl-2-[dimethylcarbamoyl(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[dimethylcarbamoyl(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[dimethylcarbamoyl(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(CC(C)C)C(=O)N(C)C.
What is the InChIKey of N-benzyl-2-[dimethylcarbamoyl(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is VQDVCAUHZZIJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-17(2)13-25(22(27)23(4)5)16-21(26)24(14-19-9-7-6-8-10-19)15-20-18(3)11-12-28-20/h6-12,17H,13-16H2,1-5H3.
What are the key properties of N-benzyl-2-[dimethylcarbamoyl(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[dimethylcarbamoyl(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 401.58 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[dimethylcarbamoyl(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4670444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).