5-[(4-ethoxyphenyl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C19H18FN3O2S2 — CID 33351646

IUPAC5-[(4-ethoxyphenyl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCOc1ccc(SCc2nnc(C(=O)NCc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C19H18FN3O2S2/c1-2-25-15-7-9-16(10-8-15)26-12-17-22-23-19(27-17)18(24)21-11-13-3-5-14(20)6-4-13/h3-10H,2,11-12H2,1H3,(H,21,24)
InChIKeyNBWKXSCSRVQHCG-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.30
Rot. Bonds8

About 5-[(4-ethoxyphenyl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-[(4-ethoxyphenyl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 33351646) has the molecular formula C19H18FN3O2S2 and a molecular weight of 403.50 g/mol. Its IUPAC name is 5-[(4-ethoxyphenyl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(4-ethoxyphenyl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID33351646
Molecular FormulaC19H18FN3O2S2
Molecular Weight403.50 g/mol
Exact Mass403.08
IUPAC Name5-[(4-ethoxyphenyl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCOc1ccc(SCc2nnc(C(=O)NCc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C19H18FN3O2S2/c1-2-25-15-7-9-16(10-8-15)26-12-17-22-23-19(27-17)18(24)21-11-13-3-5-14(20)6-4-13/h3-10H,2,11-12H2,1H3,(H,21,24)
InChIKeyNBWKXSCSRVQHCG-UHFFFAOYSA-N
XLogP4.30
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33270894
N-[(4-fluorophenyl)methyl]-5-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33294763
N-[(4-fluorophenyl)methyl]-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 30861785
N-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 55989333
N-benzyl-5-[(4-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 52535728
5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33294554
5-[(2,5-difluorophenyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33346022
5-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55593101
5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33271416
5-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 86927881
N-[(4-fluorophenyl)methyl]-5-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46593714
N-[(4-fluorophenyl)methyl]-5-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33291838

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxyphenyl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(4-ethoxyphenyl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 33351646) is 5-[(4-ethoxyphenyl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(4-ethoxyphenyl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(4-ethoxyphenyl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is CCOc1ccc(SCc2nnc(C(=O)NCc3ccc(F)cc3)s2)cc1.
What is the InChIKey of 5-[(4-ethoxyphenyl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NBWKXSCSRVQHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2S2/c1-2-25-15-7-9-16(10-8-15)26-12-17-22-23-19(27-17)18(24)21-11-13-3-5-14(20)6-4-13/h3-10H,2,11-12H2,1H3,(H,21,24).
What are the key properties of 5-[(4-ethoxyphenyl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[(4-ethoxyphenyl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 403.50 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyphenyl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 33351646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).