N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]propanamide

C25H26N4O2S — CID 155534920

IUPACN-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]propanamide
SMILESCc1cccc(C)c1NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCc1nccs1
InChIInChI=1S/C25H26N4O2S/c1-16-6-5-7-17(2)24(16)29-25(31)21(28-22(30)10-11-23-26-12-13-32-23)14-18-15-27-20-9-4-3-8-19(18)20/h3-9,12-13,15,21,27H,10-11,14H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyPSRXRSKMFKEPEN-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.54
Rot. Bonds8

About N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]propanamide

N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]propanamide (PubChem CID 155534920) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]propanamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]propanamide
PubChem CID155534920
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC NameN-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]propanamide
SMILESCc1cccc(C)c1NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCc1nccs1
InChIInChI=1S/C25H26N4O2S/c1-16-6-5-7-17(2)24(16)29-25(31)21(28-22(30)10-11-23-26-12-13-32-23)14-18-15-27-20-9-4-3-8-19(18)20/h3-9,12-13,15,21,27H,10-11,14H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyPSRXRSKMFKEPEN-UHFFFAOYSA-N
XLogP4.54
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]propanamide?
The IUPAC name of N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]propanamide (CID 155534920) is N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]propanamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]propanamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]propanamide is Cc1cccc(C)c1NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCc1nccs1.
What is the InChIKey of N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]propanamide?
The InChIKey is PSRXRSKMFKEPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-16-6-5-7-17(2)24(16)29-25(31)21(28-22(30)10-11-23-26-12-13-32-23)14-18-15-27-20-9-4-3-8-19(18)20/h3-9,12-13,15,21,27H,10-11,14H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]propanamide?
N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]propanamide has a molecular weight of 446.58 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]propanamide is sourced from PubChem (CID 155534920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).