2-(1H-indol-3-yl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C21H15N5OS2 — CID 10477074

IUPAC2-(1H-indol-3-yl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESO=C(Cc1c[nH]c2ccccc12)Nc1nnc(Sc2ccnc3ccccc23)s1
InChIInChI=1S/C21H15N5OS2/c27-19(11-13-12-23-16-7-3-1-5-14(13)16)24-20-25-26-21(29-20)28-18-9-10-22-17-8-4-2-6-15(17)18/h1-10,12,23H,11H2,(H,24,25,27)
InChIKeyZCIIBGXPCLGLEK-UHFFFAOYSA-N
MW417.52 g/mol
LogP4.90
Rot. Bonds5

About 2-(1H-indol-3-yl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(1H-indol-3-yl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 10477074) has the molecular formula C21H15N5OS2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID10477074
Molecular FormulaC21H15N5OS2
Molecular Weight417.52 g/mol
Exact Mass417.07
IUPAC Name2-(1H-indol-3-yl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESO=C(Cc1c[nH]c2ccccc12)Nc1nnc(Sc2ccnc3ccccc23)s1
InChIInChI=1S/C21H15N5OS2/c27-19(11-13-12-23-16-7-3-1-5-14(13)16)24-20-25-26-21(29-20)28-18-9-10-22-17-8-4-2-6-15(17)18/h1-10,12,23H,11H2,(H,24,25,27)
InChIKeyZCIIBGXPCLGLEK-UHFFFAOYSA-N
XLogP4.90
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-(1H-indol-3-yl)-N-[5-[4-[5-[[2-(1H-indol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90165468
3-(3,4-dimethoxyphenyl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 10456540
2-(1H-indol-3-yl)-N-(4-pyrimidin-2-yloxyphenyl)acetamide
CID 47051345
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-(1H-indol-3-yl)acetamide
CID 39023747
4-[[2-(1H-indol-3-yl)acetyl]amino]thiophene-3-carboxamide
CID 126852042
N-(2-chloro-3-pyridinyl)-2-(1H-indol-3-yl)acetamide
CID 10869874
2-(1H-indol-3-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 2114847
N-hydroxy-2-(1H-indol-3-yl)acetamide
CID 13058633
2-(1H-indol-3-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 63612745
ethyl 2-[[2-(1H-indol-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 26266806
N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 1303674
N-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide
CID 10478086

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(1H-indol-3-yl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 10477074) is 2-(1H-indol-3-yl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(1H-indol-3-yl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(1H-indol-3-yl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is O=C(Cc1c[nH]c2ccccc12)Nc1nnc(Sc2ccnc3ccccc23)s1.
What is the InChIKey of 2-(1H-indol-3-yl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is ZCIIBGXPCLGLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5OS2/c27-19(11-13-12-23-16-7-3-1-5-14(13)16)24-20-25-26-21(29-20)28-18-9-10-22-17-8-4-2-6-15(17)18/h1-10,12,23H,11H2,(H,24,25,27).
What are the key properties of 2-(1H-indol-3-yl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(1H-indol-3-yl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 417.52 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 10477074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).