N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide

C18H15N3O3S2 — CID 7191037

IUPACN-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccccc1CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C18H15N3O3S2/c1-11-4-2-3-5-13(11)9-25-18-21-20-17(26-18)19-16(22)12-6-7-14-15(8-12)24-10-23-14/h2-8H,9-10H2,1H3,(H,19,20,22)
InChIKeyCCUSLTWXXAZMTN-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.12
Rot. Bonds5

About N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide

N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 7191037) has the molecular formula C18H15N3O3S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID7191037
Molecular FormulaC18H15N3O3S2
Molecular Weight385.47 g/mol
Exact Mass385.06
IUPAC NameN-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccccc1CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C18H15N3O3S2/c1-11-4-2-3-5-13(11)9-25-18-21-20-17(26-18)19-16(22)12-6-7-14-15(8-12)24-10-23-14/h2-8H,9-10H2,1H3,(H,19,20,22)
InChIKeyCCUSLTWXXAZMTN-UHFFFAOYSA-N
XLogP4.12
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide
CID 44957715
4-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864320
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 847128
N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide
CID 18864357
4-(diethylsulfamoyl)-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40832856
N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40832647
2-chloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864326
ethyl 2-[[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 24891926
ethyl (2R)-2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 7096099
N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 7191032
2-ethyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 40833553
N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40965609

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide (CID 7191037) is N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide is Cc1ccccc1CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is CCUSLTWXXAZMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S2/c1-11-4-2-3-5-13(11)9-25-18-21-20-17(26-18)19-16(22)12-6-7-14-15(8-12)24-10-23-14/h2-8H,9-10H2,1H3,(H,19,20,22).
What are the key properties of N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 385.47 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 7191037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).