N-benzyl-2-[cyclopropyl(dimethylcarbamoyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C21H27N3O2S — CID 3547829

IUPACN-benzyl-2-[cyclopropyl(dimethylcarbamoyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)N(C)C)C2CC2)s1
InChIInChI=1S/C21H27N3O2S/c1-16-9-12-19(27-16)14-23(13-17-7-5-4-6-8-17)20(25)15-24(18-10-11-18)21(26)22(2)3/h4-9,12,18H,10-11,13-15H2,1-3H3
InChIKeyUQHSHKCUMOJEDF-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.73
Rot. Bonds7

About N-benzyl-2-[cyclopropyl(dimethylcarbamoyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[cyclopropyl(dimethylcarbamoyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3547829) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-benzyl-2-[cyclopropyl(dimethylcarbamoyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[cyclopropyl(dimethylcarbamoyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID3547829
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameN-benzyl-2-[cyclopropyl(dimethylcarbamoyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)N(C)C)C2CC2)s1
InChIInChI=1S/C21H27N3O2S/c1-16-9-12-19(27-16)14-23(13-17-7-5-4-6-8-17)20(25)15-24(18-10-11-18)21(26)22(2)3/h4-9,12,18H,10-11,13-15H2,1-3H3
InChIKeyUQHSHKCUMOJEDF-UHFFFAOYSA-N
XLogP3.73
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropylcyclopropanecarboxamide
CID 1059817
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
CID 1059814
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide
CID 1059812
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-ethylbenzamide
CID 5172706
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexylfuran-2-carboxamide
CID 1059842
N-benzyl-2-[(4-bromophenyl)carbamoyl-cyclohexylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3913875
N-benzyl-2-[cyclohexyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 42777674
N-benzyl-2-[cyclohexyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 5041495
2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3668488
4-chloro-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4009462
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 3550136
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-2-phenylacetamide
CID 3267689

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[cyclopropyl(dimethylcarbamoyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[cyclopropyl(dimethylcarbamoyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3547829) is N-benzyl-2-[cyclopropyl(dimethylcarbamoyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[cyclopropyl(dimethylcarbamoyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[cyclopropyl(dimethylcarbamoyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)N(C)C)C2CC2)s1.
What is the InChIKey of N-benzyl-2-[cyclopropyl(dimethylcarbamoyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is UQHSHKCUMOJEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-16-9-12-19(27-16)14-23(13-17-7-5-4-6-8-17)20(25)15-24(18-10-11-18)21(26)22(2)3/h4-9,12,18H,10-11,13-15H2,1-3H3.
What are the key properties of N-benzyl-2-[cyclopropyl(dimethylcarbamoyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[cyclopropyl(dimethylcarbamoyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 385.53 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[cyclopropyl(dimethylcarbamoyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3547829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).