N-[2-(1H-indol-3-yl)ethyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C21H21N5O2S2 — CID 18201364

IUPACN-[2-(1H-indol-3-yl)ethyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccccc1Nc1nnc(SCC(=O)NCCc2c[nH]c3ccccc23)s1
InChIInChI=1S/C21H21N5O2S2/c1-28-18-9-5-4-8-17(18)24-20-25-26-21(30-20)29-13-19(27)22-11-10-14-12-23-16-7-3-2-6-15(14)16/h2-9,12,23H,10-11,13H2,1H3,(H,22,27)(H,24,25)
InChIKeyKMYBZQHCDSJEAL-UHFFFAOYSA-N
MW439.57 g/mol
LogP4.22
Rot. Bonds9

About N-[2-(1H-indol-3-yl)ethyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[2-(1H-indol-3-yl)ethyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 18201364) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID18201364
Molecular FormulaC21H21N5O2S2
Molecular Weight439.57 g/mol
Exact Mass439.11
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccccc1Nc1nnc(SCC(=O)NCCc2c[nH]c3ccccc23)s1
InChIInChI=1S/C21H21N5O2S2/c1-28-18-9-5-4-8-17(18)24-20-25-26-21(30-20)29-13-19(27)22-11-10-14-12-23-16-7-3-2-6-15(14)16/h2-9,12,23H,10-11,13H2,1H3,(H,22,27)(H,24,25)
InChIKeyKMYBZQHCDSJEAL-UHFFFAOYSA-N
XLogP4.22
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4809834
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 24519462
2-[[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 3876739
N-[2-(1H-indol-3-yl)ethyl]-N'-(2-methoxyphenyl)propanediamide
CID 108949616
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 2611727
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
CID 25344346
N-(cyclohexylmethyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2604383
(2R)-1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 9220727
N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyphenyl)acetamide
CID 4796568
N-(3,4-dimethylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9220853
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 18777499
1-(1H-indol-3-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4006315

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 18201364) is N-[2-(1H-indol-3-yl)ethyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1ccccc1Nc1nnc(SCC(=O)NCCc2c[nH]c3ccccc23)s1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is KMYBZQHCDSJEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c1-28-18-9-5-4-8-17(18)24-20-25-26-21(30-20)29-13-19(27)22-11-10-14-12-23-16-7-3-2-6-15(14)16/h2-9,12,23H,10-11,13H2,1H3,(H,22,27)(H,24,25).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[2-(1H-indol-3-yl)ethyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 439.57 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 18201364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).