N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide

C25H29N3O2S2 — CID 4032299

IUPACN-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCSc1ccc(NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2cccs2)C(C)C)cc1
InChIInChI=1S/C25H29N3O2S2/c1-19(2)28(25(30)26-21-11-13-22(31-3)14-12-21)18-24(29)27(17-23-10-7-15-32-23)16-20-8-5-4-6-9-20/h4-15,19H,16-18H2,1-3H3,(H,26,30)
InChIKeyHHPDGAUAFHRUAZ-UHFFFAOYSA-N
MW467.66 g/mol
LogP5.94
Rot. Bonds9

About N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide

N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4032299) has the molecular formula C25H29N3O2S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID4032299
Molecular FormulaC25H29N3O2S2
Molecular Weight467.66 g/mol
Exact Mass467.17
IUPAC NameN-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCSc1ccc(NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2cccs2)C(C)C)cc1
InChIInChI=1S/C25H29N3O2S2/c1-19(2)28(25(30)26-21-11-13-22(31-3)14-12-21)18-24(29)27(17-23-10-7-15-32-23)16-20-8-5-4-6-9-20/h4-15,19H,16-18H2,1-3H3,(H,26,30)
InChIKeyHHPDGAUAFHRUAZ-UHFFFAOYSA-N
XLogP5.94
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4640530
2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 1028852
N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5164570
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide
CID 1059578
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-N-propan-2-ylbenzamide
CID 1059599
N-(1,3-benzodioxol-5-ylmethyl)-2-[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4172000
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide
CID 1059581
N-benzyl-2-[phenylcarbamoyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3995842
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]pentanamide
CID 7288793
N-benzyl-2-[furan-2-ylmethyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3572945
N-benzyl-2-[cyclohexyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3602841
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-2-chloropropanamide
CID 42777569

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide (CID 4032299) is N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide is CSc1ccc(NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2cccs2)C(C)C)cc1.
What is the InChIKey of N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is HHPDGAUAFHRUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S2/c1-19(2)28(25(30)26-21-11-13-22(31-3)14-12-21)18-24(29)27(17-23-10-7-15-32-23)16-20-8-5-4-6-9-20/h4-15,19H,16-18H2,1-3H3,(H,26,30).
What are the key properties of N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide?
N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 467.66 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4032299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).