N-(2-cyanophenyl)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C20H19N5O2S2 — CID 18289587

IUPACN-(2-cyanophenyl)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(CNc2nnc(SCCC(=O)Nc3ccccc3C#N)s2)cc1
InChIInChI=1S/C20H19N5O2S2/c1-27-16-8-6-14(7-9-16)13-22-19-24-25-20(29-19)28-11-10-18(26)23-17-5-3-2-4-15(17)12-21/h2-9H,10-11,13H2,1H3,(H,22,24)(H,23,26)
InChIKeyWEUAARCCGFYMJN-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.15
Rot. Bonds9

About N-(2-cyanophenyl)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

N-(2-cyanophenyl)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 18289587) has the molecular formula C20H19N5O2S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is N-(2-cyanophenyl)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID18289587
Molecular FormulaC20H19N5O2S2
Molecular Weight425.54 g/mol
Exact Mass425.10
IUPAC NameN-(2-cyanophenyl)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(CNc2nnc(SCCC(=O)Nc3ccccc3C#N)s2)cc1
InChIInChI=1S/C20H19N5O2S2/c1-27-16-8-6-14(7-9-16)13-22-19-24-25-20(29-19)28-11-10-18(26)23-17-5-3-2-4-15(17)12-21/h2-9H,10-11,13H2,1H3,(H,22,24)(H,23,26)
InChIKeyWEUAARCCGFYMJN-UHFFFAOYSA-N
XLogP4.15
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-cyanophenyl)-3-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24589589
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2608166
N-[2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]acetamide
CID 9476143
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 9327339
2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 17423577
1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 17455891
3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 52546899
3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 23917274
(2R)-N-(2-cyanophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9221347
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135015
N-(2-cyanophenyl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41323836
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 27067460

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(2-cyanophenyl)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 18289587) is N-(2-cyanophenyl)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-cyanophenyl)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2-cyanophenyl)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is COc1ccc(CNc2nnc(SCCC(=O)Nc3ccccc3C#N)s2)cc1.
What is the InChIKey of N-(2-cyanophenyl)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is WEUAARCCGFYMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S2/c1-27-16-8-6-14(7-9-16)13-22-19-24-25-20(29-19)28-11-10-18(26)23-17-5-3-2-4-15(17)12-21/h2-9H,10-11,13H2,1H3,(H,22,24)(H,23,26).
What are the key properties of N-(2-cyanophenyl)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
N-(2-cyanophenyl)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 425.54 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 18289587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).