N-benzyl-2-[cyclopropylmethyl-[(3-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide

C26H29N3O2S — CID 3382393

IUPACN-benzyl-2-[cyclopropylmethyl-[(3-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1cccc(NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2cccs2)CC2CC2)c1
InChIInChI=1S/C26H29N3O2S/c1-20-7-5-10-23(15-20)27-26(31)29(17-22-12-13-22)19-25(30)28(18-24-11-6-14-32-24)16-21-8-3-2-4-9-21/h2-11,14-15,22H,12-13,16-19H2,1H3,(H,27,31)
InChIKeyKBMDKHQKYXLNCU-UHFFFAOYSA-N
MW447.60 g/mol
LogP5.53
Rot. Bonds9

About N-benzyl-2-[cyclopropylmethyl-[(3-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide

N-benzyl-2-[cyclopropylmethyl-[(3-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3382393) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is N-benzyl-2-[cyclopropylmethyl-[(3-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[cyclopropylmethyl-[(3-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3382393
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC NameN-benzyl-2-[cyclopropylmethyl-[(3-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1cccc(NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2cccs2)CC2CC2)c1
InChIInChI=1S/C26H29N3O2S/c1-20-7-5-10-23(15-20)27-26(31)29(17-22-12-13-22)19-25(30)28(18-24-11-6-14-32-24)16-21-8-3-2-4-9-21/h2-11,14-15,22H,12-13,16-19H2,1H3,(H,27,31)
InChIKeyKBMDKHQKYXLNCU-UHFFFAOYSA-N
XLogP5.53
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[cyclopropylmethyl-[(2,6-dimethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1059977
2-[acetyl(cyclopropylmethyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide
CID 4600154
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1028798
3-(3-methylphenyl)-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
CID 24528963
N-benzyl-2-[(3,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3621625
N-benzyl-2-[cyclohexyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3602841
N-benzyl-2-[cyclohexyl-[(3-fluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060058
N-benzyl-2-[phenylcarbamoyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3995842
N-benzyl-2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3466924
N-benzyl-2-[3-ethoxypropyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3943687
N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3544407
N-benzyl-2-[furan-2-ylmethyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3572945

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[cyclopropylmethyl-[(3-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-benzyl-2-[cyclopropylmethyl-[(3-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide (CID 3382393) is N-benzyl-2-[cyclopropylmethyl-[(3-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[cyclopropylmethyl-[(3-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-benzyl-2-[cyclopropylmethyl-[(3-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide is Cc1cccc(NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2cccs2)CC2CC2)c1.
What is the InChIKey of N-benzyl-2-[cyclopropylmethyl-[(3-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is KBMDKHQKYXLNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-20-7-5-10-23(15-20)27-26(31)29(17-22-12-13-22)19-25(30)28(18-24-11-6-14-32-24)16-21-8-3-2-4-9-21/h2-11,14-15,22H,12-13,16-19H2,1H3,(H,27,31).
What are the key properties of N-benzyl-2-[cyclopropylmethyl-[(3-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
N-benzyl-2-[cyclopropylmethyl-[(3-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 447.60 g/mol, XLogP of 5.53, 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-[(3-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3382393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).