4-methoxy-N-[5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

C19H15N5O3S2 — CID 163212919

IUPAC4-methoxy-N-[5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nnc(SCc3nc(-c4ccccc4)no3)s2)cc1
InChIInChI=1S/C19H15N5O3S2/c1-26-14-9-7-13(8-10-14)17(25)21-18-22-23-19(29-18)28-11-15-20-16(24-27-15)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,21,22,25)
InChIKeyDIOXPVGCBBSSDN-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.14
Rot. Bonds7

About 4-methoxy-N-[5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

4-methoxy-N-[5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 163212919) has the molecular formula C19H15N5O3S2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 4-methoxy-N-[5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID163212919
Molecular FormulaC19H15N5O3S2
Molecular Weight425.50 g/mol
Exact Mass425.06
IUPAC Name4-methoxy-N-[5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nnc(SCc3nc(-c4ccccc4)no3)s2)cc1
InChIInChI=1S/C19H15N5O3S2/c1-26-14-9-7-13(8-10-14)17(25)21-18-22-23-19(29-18)28-11-15-20-16(24-27-15)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,21,22,25)
InChIKeyDIOXPVGCBBSSDN-UHFFFAOYSA-N
XLogP4.14
TPSA103.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

5-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 7999718
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 735257
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 5187790
5-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 42021243
N-(4-methoxyphenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9221326
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 134011961
N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide
CID 18864357
4-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 43814601
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 24622345
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propoxybenzamide
CID 26175377
N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 980224
methyl 4-[[5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 121030331

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 163212919) is 4-methoxy-N-[5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(C(=O)Nc2nnc(SCc3nc(-c4ccccc4)no3)s2)cc1.
What is the InChIKey of 4-methoxy-N-[5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is DIOXPVGCBBSSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S2/c1-26-14-9-7-13(8-10-14)17(25)21-18-22-23-19(29-18)28-11-15-20-16(24-27-15)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,21,22,25).
What are the key properties of 4-methoxy-N-[5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-methoxy-N-[5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 425.50 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 163212919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).