3-(3,4-dimethoxyphenyl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

C22H20N4O3S2 — CID 10456540

IUPAC3-(3,4-dimethoxyphenyl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCOc1ccc(CCC(=O)Nc2nnc(Sc3ccnc4ccccc34)s2)cc1OC
InChIInChI=1S/C22H20N4O3S2/c1-28-17-9-7-14(13-18(17)29-2)8-10-20(27)24-21-25-26-22(31-21)30-19-11-12-23-16-6-4-3-5-15(16)19/h3-7,9,11-13H,8,10H2,1-2H3,(H,24,25,27)
InChIKeyDRVRSDOCYYHQGJ-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.83
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

3-(3,4-dimethoxyphenyl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 10456540) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID10456540
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC Name3-(3,4-dimethoxyphenyl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCOc1ccc(CCC(=O)Nc2nnc(Sc3ccnc4ccccc34)s2)cc1OC
InChIInChI=1S/C22H20N4O3S2/c1-28-17-9-7-14(13-18(17)29-2)8-10-20(27)24-21-25-26-22(31-21)30-19-11-12-23-16-6-4-3-5-15(16)19/h3-7,9,11-13H,8,10H2,1-2H3,(H,24,25,27)
InChIKeyDRVRSDOCYYHQGJ-UHFFFAOYSA-N
XLogP4.83
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 10477074
3-(4-ethoxy-3-methoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 19221873
3-(3-chloro-4-methoxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 55510042
(3S)-3,5-dimethyl-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,2-oxazole-4-carboxamide
CID 142915658
3-(3,4-dimethoxyphenyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]propanamide
CID 19220711
2-(3,4-dimethoxyphenyl)-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 42448358
2-(3,4-dimethoxyphenyl)-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 23732255
3-(3,4-dimethoxyphenyl)-N-(2-hydroxyphenyl)propanamide
CID 12822107
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)propanamide
CID 2641026
3-(3,4-dimethoxyphenyl)-N-(2-ethylsulfanylphenyl)propanamide
CID 92677216
3-(3,4-dimethoxyphenyl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)propanamide
CID 48666767
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 10456540) is 3-(3,4-dimethoxyphenyl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is COc1ccc(CCC(=O)Nc2nnc(Sc3ccnc4ccccc34)s2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is DRVRSDOCYYHQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-28-17-9-7-14(13-18(17)29-2)8-10-20(27)24-21-25-26-22(31-21)30-19-11-12-23-16-6-4-3-5-15(16)19/h3-7,9,11-13H,8,10H2,1-2H3,(H,24,25,27).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
3-(3,4-dimethoxyphenyl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 452.56 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 10456540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).