N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H25N5O3S — CID 3437275

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C)cc1OC
InChIInChI=1S/C23H25N5O3S/c1-28-22(17-13-25-18-7-5-4-6-16(17)18)26-27-23(28)32-14-21(29)24-11-10-15-8-9-19(30-2)20(12-15)31-3/h4-9,12-13,25H,10-11,14H2,1-3H3,(H,24,29)
InChIKeyZCMQSYSDIUPCKF-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.43
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3437275) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3437275
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C)cc1OC
InChIInChI=1S/C23H25N5O3S/c1-28-22(17-13-25-18-7-5-4-6-16(17)18)26-27-23(28)32-14-21(29)24-11-10-15-8-9-19(30-2)20(12-15)31-3/h4-9,12-13,25H,10-11,14H2,1-3H3,(H,24,29)
InChIKeyZCMQSYSDIUPCKF-UHFFFAOYSA-N
XLogP3.43
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1H-indol-3-ylsulfanyl)acetamide
CID 4608404
2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2975254
N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-3-(1H-indol-3-yl)propanamide
CID 4660239
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 135724509
2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3573584
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2528866
N-(4-fluorophenyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2977128
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)urea
CID 7616000
3-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-indole
CID 135563498
N-cycloheptyl-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135563486
N-cyclohexyl-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2233841
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 9343330

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3437275) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(CCNC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZCMQSYSDIUPCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-28-22(17-13-25-18-7-5-4-6-16(17)18)26-27-23(28)32-14-21(29)24-11-10-15-8-9-19(30-2)20(12-15)31-3/h4-9,12-13,25H,10-11,14H2,1-3H3,(H,24,29).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 451.55 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3437275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).