N-benzyl-2-[cyclopropylmethyl-[(2,6-dimethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide

C27H31N3O2S — CID 1059977

IUPACN-benzyl-2-[cyclopropylmethyl-[(2,6-dimethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1cccc(C)c1NC(=O)N(CC(=O)N(Cc1ccccc1)Cc1cccs1)CC1CC1
InChIInChI=1S/C27H31N3O2S/c1-20-8-6-9-21(2)26(20)28-27(32)30(17-23-13-14-23)19-25(31)29(18-24-12-7-15-33-24)16-22-10-4-3-5-11-22/h3-12,15,23H,13-14,16-19H2,1-2H3,(H,28,32)
InChIKeyDFTVOLRACIBZDM-UHFFFAOYSA-N
MW461.63 g/mol
LogP5.84
Rot. Bonds9

About N-benzyl-2-[cyclopropylmethyl-[(2,6-dimethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide

N-benzyl-2-[cyclopropylmethyl-[(2,6-dimethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 1059977) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is N-benzyl-2-[cyclopropylmethyl-[(2,6-dimethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[cyclopropylmethyl-[(2,6-dimethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID1059977
Molecular FormulaC27H31N3O2S
Molecular Weight461.63 g/mol
Exact Mass461.21
IUPAC NameN-benzyl-2-[cyclopropylmethyl-[(2,6-dimethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1cccc(C)c1NC(=O)N(CC(=O)N(Cc1ccccc1)Cc1cccs1)CC1CC1
InChIInChI=1S/C27H31N3O2S/c1-20-8-6-9-21(2)26(20)28-27(32)30(17-23-13-14-23)19-25(31)29(18-24-12-7-15-33-24)16-22-10-4-3-5-11-22/h3-12,15,23H,13-14,16-19H2,1-2H3,(H,28,32)
InChIKeyDFTVOLRACIBZDM-UHFFFAOYSA-N
XLogP5.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[cyclopropylmethyl-[(3-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3382393
2-[acetyl(cyclopropylmethyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide
CID 4600154
N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 5023736
N-benzyl-2-[cyclopropyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060053
N-benzyl-2-[cyclohexyl-[(2-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4612103
N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3984327
N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5164819
N-benzyl-2-[ethylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 7225834
N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4037489
N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3544407
N-benzyl-2-[dimethylcarbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 7217168
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propylcyclopropanecarboxamide
CID 4017696

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[cyclopropylmethyl-[(2,6-dimethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-benzyl-2-[cyclopropylmethyl-[(2,6-dimethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide (CID 1059977) is N-benzyl-2-[cyclopropylmethyl-[(2,6-dimethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[cyclopropylmethyl-[(2,6-dimethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-benzyl-2-[cyclopropylmethyl-[(2,6-dimethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide is Cc1cccc(C)c1NC(=O)N(CC(=O)N(Cc1ccccc1)Cc1cccs1)CC1CC1.
What is the InChIKey of N-benzyl-2-[cyclopropylmethyl-[(2,6-dimethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is DFTVOLRACIBZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S/c1-20-8-6-9-21(2)26(20)28-27(32)30(17-23-13-14-23)19-25(31)29(18-24-12-7-15-33-24)16-22-10-4-3-5-11-22/h3-12,15,23H,13-14,16-19H2,1-2H3,(H,28,32).
What are the key properties of N-benzyl-2-[cyclopropylmethyl-[(2,6-dimethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
N-benzyl-2-[cyclopropylmethyl-[(2,6-dimethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 461.63 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[cyclopropylmethyl-[(2,6-dimethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 1059977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).