N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)propanamide

C16H15N3O2S2 — CID 18863055

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)propanamide
SMILESO=C(CCc1ccco1)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C16H15N3O2S2/c20-14(9-8-13-7-4-10-21-13)17-15-18-19-16(23-15)22-11-12-5-2-1-3-6-12/h1-7,10H,8-9,11H2,(H,17,18,20)
InChIKeyBJWJBINXKAKHHQ-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.99
Rot. Bonds7

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)propanamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)propanamide (PubChem CID 18863055) has the molecular formula C16H15N3O2S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)propanamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)propanamide
PubChem CID18863055
Molecular FormulaC16H15N3O2S2
Molecular Weight345.45 g/mol
Exact Mass345.06
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)propanamide
SMILESO=C(CCc1ccco1)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C16H15N3O2S2/c20-14(9-8-13-7-4-10-21-13)17-15-18-19-16(23-15)22-11-12-5-2-1-3-6-12/h1-7,10H,8-9,11H2,(H,17,18,20)
InChIKeyBJWJBINXKAKHHQ-UHFFFAOYSA-N
XLogP3.99
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
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

3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42667066
N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 2192003
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 24622345
3-phenyl-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 42805734
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 2294800
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2-dimethylpropanamide
CID 3591785
2-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4577274
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17344243
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16593015
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 9484056
3-(4-acetyl-5-methylfuran-2-yl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 24505878
N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 18561332

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)propanamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)propanamide (CID 18863055) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)propanamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)propanamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)propanamide is O=C(CCc1ccco1)Nc1nnc(SCc2ccccc2)s1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)propanamide?
The InChIKey is BJWJBINXKAKHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S2/c20-14(9-8-13-7-4-10-21-13)17-15-18-19-16(23-15)22-11-12-5-2-1-3-6-12/h1-7,10H,8-9,11H2,(H,17,18,20).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)propanamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)propanamide has a molecular weight of 345.45 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)propanamide is sourced from PubChem (CID 18863055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).