2-(4-acetamidophenyl)sulfanyl-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]propanamide

C26H28N4O3S — CID 55957415

IUPAC2-(4-acetamidophenyl)sulfanyl-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]propanamide
SMILESCC(=O)Nc1ccc(SC(C)C(=O)NCc2cccc(NC(=O)Nc3cccc(C)c3)c2)cc1
InChIInChI=1S/C26H28N4O3S/c1-17-6-4-8-22(14-17)29-26(33)30-23-9-5-7-20(15-23)16-27-25(32)18(2)34-24-12-10-21(11-13-24)28-19(3)31/h4-15,18H,16H2,1-3H3,(H,27,32)(H,28,31)(H2,29,30,33)
InChIKeySZZLKLQLTTYWRN-UHFFFAOYSA-N
MW476.60 g/mol
LogP5.39
Rot. Bonds8

About 2-(4-acetamidophenyl)sulfanyl-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]propanamide

2-(4-acetamidophenyl)sulfanyl-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]propanamide (PubChem CID 55957415) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)sulfanyl-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(4-acetamidophenyl)sulfanyl-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]propanamide
PubChem CID55957415
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name2-(4-acetamidophenyl)sulfanyl-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]propanamide
SMILESCC(=O)Nc1ccc(SC(C)C(=O)NCc2cccc(NC(=O)Nc3cccc(C)c3)c2)cc1
InChIInChI=1S/C26H28N4O3S/c1-17-6-4-8-22(14-17)29-26(33)30-23-9-5-7-20(15-23)16-27-25(32)18(2)34-24-12-10-21(11-13-24)28-19(3)31/h4-15,18H,16H2,1-3H3,(H,27,32)(H,28,31)(H2,29,30,33)
InChIKeySZZLKLQLTTYWRN-UHFFFAOYSA-N
XLogP5.39
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-methoxyphenyl)sulfanyl-N-[(3-methylphenyl)methyl]propanamide
CID 92675964
N-[4-[(3-methylphenyl)methylcarbamoylamino]phenyl]acetamide
CID 108898073
(2S)-2-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]butanamide
CID 119287307
(2S)-2-(4-acetamidophenyl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 9452084
(2R)-2-(4-methylphenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 92801483
N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712373
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 2113012
N-[3-[[2-(4-methoxyphenyl)sulfanylpropanoylamino]methyl]phenyl]pyridine-4-carboxamide
CID 55904243
2-(4-acetamidophenyl)sulfanyl-N-[[4-(4-fluorophenoxy)phenyl]methyl]propanamide
CID 55821168
N-[(4-chlorophenyl)methyl]-2-(3-methylphenyl)sulfanylpropanamide
CID 60594314
N-(3-methylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
CID 18905851
1-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]cyclohexane-1-carboxamide
CID 119287309

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]propanamide?
The IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]propanamide (CID 55957415) is 2-(4-acetamidophenyl)sulfanyl-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]propanamide.
What is the SMILES notation for 2-(4-acetamidophenyl)sulfanyl-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]propanamide?
The canonical SMILES for 2-(4-acetamidophenyl)sulfanyl-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]propanamide is CC(=O)Nc1ccc(SC(C)C(=O)NCc2cccc(NC(=O)Nc3cccc(C)c3)c2)cc1.
What is the InChIKey of 2-(4-acetamidophenyl)sulfanyl-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]propanamide?
The InChIKey is SZZLKLQLTTYWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-17-6-4-8-22(14-17)29-26(33)30-23-9-5-7-20(15-23)16-27-25(32)18(2)34-24-12-10-21(11-13-24)28-19(3)31/h4-15,18H,16H2,1-3H3,(H,27,32)(H,28,31)(H2,29,30,33).
What are the key properties of 2-(4-acetamidophenyl)sulfanyl-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]propanamide?
2-(4-acetamidophenyl)sulfanyl-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]propanamide has a molecular weight of 476.60 g/mol, XLogP of 5.39, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)sulfanyl-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]propanamide is sourced from PubChem (CID 55957415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).