[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 4-(methoxymethyl)benzoate

C20H19N3O5S — CID 36581277

IUPAC[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OCc2nnc(C(=O)Nc3ccc(OC)cc3)s2)cc1
InChIInChI=1S/C20H19N3O5S/c1-26-11-13-3-5-14(6-4-13)20(25)28-12-17-22-23-19(29-17)18(24)21-15-7-9-16(27-2)10-8-15/h3-10H,11-12H2,1-2H3,(H,21,24)
InChIKeyAITZFCJQHZKEIT-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.30
Rot. Bonds8

About [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 4-(methoxymethyl)benzoate

[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 4-(methoxymethyl)benzoate (PubChem CID 36581277) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 4-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 4-(methoxymethyl)benzoate
PubChem CID36581277
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OCc2nnc(C(=O)Nc3ccc(OC)cc3)s2)cc1
InChIInChI=1S/C20H19N3O5S/c1-26-11-13-3-5-14(6-4-13)20(25)28-12-17-22-23-19(29-17)18(24)21-15-7-9-16(27-2)10-8-15/h3-10H,11-12H2,1-2H3,(H,21,24)
InChIKeyAITZFCJQHZKEIT-UHFFFAOYSA-N
XLogP3.30
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 4-(methoxymethyl)benzoate with MolForge

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Related Compounds

[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-methylbenzoate
CID 55561360
[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 4-(carbamoylamino)benzoate
CID 24558009
[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-bromo-2-hydroxy-5-methylbenzoate
CID 55995258
(4-bromophenyl)methyl 4-[(4-methoxybenzoyl)amino]benzoate
CID 1214009
ethyl 4-[[5-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carbonyl]amino]benzoate
CID 46319710
N-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332692
[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 2-cyclopropylquinoline-4-carboxylate
CID 55601388
5-[3-(2-methoxyethylamino)-3-oxopropyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354580
5-(chloromethyl)-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 39869937
N-[4-(2-methoxyethoxy)phenyl]-4-(methoxymethyl)benzamide
CID 46441939
[5-[(4-ethylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 5-chloro-2-fluorobenzoate
CID 55665710
5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92868008

Frequently Asked Questions

What is the IUPAC name of [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 4-(methoxymethyl)benzoate?
The IUPAC name of [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 4-(methoxymethyl)benzoate (CID 36581277) is [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 4-(methoxymethyl)benzoate.
What is the SMILES notation for [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 4-(methoxymethyl)benzoate?
The canonical SMILES for [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 4-(methoxymethyl)benzoate is COCc1ccc(C(=O)OCc2nnc(C(=O)Nc3ccc(OC)cc3)s2)cc1.
What is the InChIKey of [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 4-(methoxymethyl)benzoate?
The InChIKey is AITZFCJQHZKEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-26-11-13-3-5-14(6-4-13)20(25)28-12-17-22-23-19(29-17)18(24)21-15-7-9-16(27-2)10-8-15/h3-10H,11-12H2,1-2H3,(H,21,24).
What are the key properties of [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 4-(methoxymethyl)benzoate?
[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 4-(methoxymethyl)benzoate has a molecular weight of 413.46 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 4-(methoxymethyl)benzoate is sourced from PubChem (CID 36581277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).