N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide

C15H13N3O2S2 — CID 806181

IUPACN-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESCOc1ccc(Cc2nnc(NC(=O)c3cccs3)s2)cc1
InChIInChI=1S/C15H13N3O2S2/c1-20-11-6-4-10(5-7-11)9-13-17-18-15(22-13)16-14(19)12-3-2-8-21-12/h2-8H,9H2,1H3,(H,16,18,19)
InChIKeyFDHSVWMNHLNYSI-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.45
Rot. Bonds5

About N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide

N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (PubChem CID 806181) has the molecular formula C15H13N3O2S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
PubChem CID806181
Molecular FormulaC15H13N3O2S2
Molecular Weight331.42 g/mol
Exact Mass331.04
IUPAC NameN-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESCOc1ccc(Cc2nnc(NC(=O)c3cccs3)s2)cc1
InChIInChI=1S/C15H13N3O2S2/c1-20-11-6-4-10(5-7-11)9-13-17-18-15(22-13)16-14(19)12-3-2-8-21-12/h2-8H,9H2,1H3,(H,16,18,19)
InChIKeyFDHSVWMNHLNYSI-UHFFFAOYSA-N
XLogP3.45
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (CID 806181) is N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is COc1ccc(Cc2nnc(NC(=O)c3cccs3)s2)cc1.
What is the InChIKey of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is FDHSVWMNHLNYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S2/c1-20-11-6-4-10(5-7-11)9-13-17-18-15(22-13)16-14(19)12-3-2-8-21-12/h2-8H,9H2,1H3,(H,16,18,19).
What are the key properties of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 806181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).