methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate

C20H19FN4O3S2 — CID 27068035

IUPACmethyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSc2nnc(NCc3ccc(F)cc3)s2)c1
InChIInChI=1S/C20H19FN4O3S2/c1-12-3-6-14(18(27)28-2)9-16(12)23-17(26)11-29-20-25-24-19(30-20)22-10-13-4-7-15(21)8-5-13/h3-9H,10-11H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyRTYZTWMLENWUFB-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.12
Rot. Bonds8

About methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate

methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate (PubChem CID 27068035) has the molecular formula C20H19FN4O3S2 and a molecular weight of 446.53 g/mol. Its IUPAC name is methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate
PubChem CID27068035
Molecular FormulaC20H19FN4O3S2
Molecular Weight446.53 g/mol
Exact Mass446.09
IUPAC Namemethyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSc2nnc(NCc3ccc(F)cc3)s2)c1
InChIInChI=1S/C20H19FN4O3S2/c1-12-3-6-14(18(27)28-2)9-16(12)23-17(26)11-29-20-25-24-19(30-20)22-10-13-4-7-15(21)8-5-13/h3-9H,10-11H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyRTYZTWMLENWUFB-UHFFFAOYSA-N
XLogP4.12
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 27067460
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 27067447
N-(5-fluoro-2-methylphenyl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 18199596
methyl 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 34547898
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 27067841
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2608160
N-(3-cyanophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 27067497
(4-fluorophenyl)methyl-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium
CID 9251664
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 35453237
N-(2,5-difluorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 51236767
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 24519650
N-(2,5-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798293

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate (CID 27068035) is methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CSc2nnc(NCc3ccc(F)cc3)s2)c1.
What is the InChIKey of methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate?
The InChIKey is RTYZTWMLENWUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S2/c1-12-3-6-14(18(27)28-2)9-16(12)23-17(26)11-29-20-25-24-19(30-20)22-10-13-4-7-15(21)8-5-13/h3-9H,10-11H2,1-2H3,(H,22,24)(H,23,26).
What are the key properties of methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate has a molecular weight of 446.53 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 27068035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).