N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxamide

C19H13N5O2S3 — CID 43055803

IUPACN-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(-c2ccco2)nc1C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1
InChIInChI=1S/C19H13N5O2S3/c1-11-15(21-17(28-11)14-3-2-8-26-14)16(25)22-18-23-24-19(29-18)27-10-13-6-4-12(9-20)5-7-13/h2-8H,10H2,1H3,(H,22,23,25)
InChIKeyZTDXPSVENSLTLC-UHFFFAOYSA-N
MW439.55 g/mol
LogP4.98
Rot. Bonds6

About N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxamide

N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxamide (PubChem CID 43055803) has the molecular formula C19H13N5O2S3 and a molecular weight of 439.55 g/mol. Its IUPAC name is N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxamide
PubChem CID43055803
Molecular FormulaC19H13N5O2S3
Molecular Weight439.55 g/mol
Exact Mass439.02
IUPAC NameN-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(-c2ccco2)nc1C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1
InChIInChI=1S/C19H13N5O2S3/c1-11-15(21-17(28-11)14-3-2-8-26-14)16(25)22-18-23-24-19(29-18)27-10-13-6-4-12(9-20)5-7-13/h2-8H,10H2,1H3,(H,22,23,25)
InChIKeyZTDXPSVENSLTLC-UHFFFAOYSA-N
XLogP4.98
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 54.98
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

N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylquinoline-4-carboxamide
CID 2570768
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 60599667
2,6-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 112766939
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
CID 31113879
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylbenzamide
CID 112766918
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methylpyrazine-2-carboxamide
CID 26184277
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide
CID 8912682
2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbohydrazide
CID 43244788
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55413708
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 29456628
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)sulfanylacetamide
CID 29298321
2,4-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 42805391

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxamide (CID 43055803) is N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxamide is Cc1sc(-c2ccco2)nc1C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1.
What is the InChIKey of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is ZTDXPSVENSLTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O2S3/c1-11-15(21-17(28-11)14-3-2-8-26-14)16(25)22-18-23-24-19(29-18)27-10-13-6-4-12(9-20)5-7-13/h2-8H,10H2,1H3,(H,22,23,25).
What are the key properties of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxamide?
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 439.55 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 43055803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).