methyl (2R,3S)-2-[[2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate

C17H21FN4O3S2 — CID 8633022

IUPACmethyl (2R,3S)-2-[[2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)CSc1nnc(Nc2cccc(F)c2)s1)C(=O)OC
InChIInChI=1S/C17H21FN4O3S2/c1-4-10(2)14(15(24)25-3)20-13(23)9-26-17-22-21-16(27-17)19-12-7-5-6-11(18)8-12/h5-8,10,14H,4,9H2,1-3H3,(H,19,21)(H,20,23)/t10-,14+/m0/s1
InChIKeyYRSMPZUKZVDGEC-IINYFYTJSA-N
MW412.51 g/mol
LogP3.22
Rot. Bonds9

About methyl (2R,3S)-2-[[2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate

methyl (2R,3S)-2-[[2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate (PubChem CID 8633022) has the molecular formula C17H21FN4O3S2 and a molecular weight of 412.51 g/mol. Its IUPAC name is methyl (2R,3S)-2-[[2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-[[2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
PubChem CID8633022
Molecular FormulaC17H21FN4O3S2
Molecular Weight412.51 g/mol
Exact Mass412.10
IUPAC Namemethyl (2R,3S)-2-[[2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)CSc1nnc(Nc2cccc(F)c2)s1)C(=O)OC
InChIInChI=1S/C17H21FN4O3S2/c1-4-10(2)14(15(24)25-3)20-13(23)9-26-17-22-21-16(27-17)19-12-7-5-6-11(18)8-12/h5-8,10,14H,4,9H2,1-3H3,(H,19,21)(H,20,23)/t10-,14+/m0/s1
InChIKeyYRSMPZUKZVDGEC-IINYFYTJSA-N
XLogP3.22
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2R,3S)-2-[[2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

methyl (2R,3R)-2-[[2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8633021
methyl (2S,3R)-2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8848874
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 18194114
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 8674152
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 8674150
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R)-1-(furan-2-yl)ethyl]acetamide
CID 8633038
N,N-diethyl-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17451366
N-[(2R)-butan-2-yl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2559260
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 8674038
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8674251
N-(3-ethoxypropyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17406991
1-(5-ethylthiophen-2-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8509121

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-[[2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2R,3S)-2-[[2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate (CID 8633022) is methyl (2R,3S)-2-[[2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2R,3S)-2-[[2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2R,3S)-2-[[2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate is CC[C@H](C)[C@@H](NC(=O)CSc1nnc(Nc2cccc(F)c2)s1)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-2-[[2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
The InChIKey is YRSMPZUKZVDGEC-IINYFYTJSA-N. The full InChI is InChI=1S/C17H21FN4O3S2/c1-4-10(2)14(15(24)25-3)20-13(23)9-26-17-22-21-16(27-17)19-12-7-5-6-11(18)8-12/h5-8,10,14H,4,9H2,1-3H3,(H,19,21)(H,20,23)/t10-,14+/m0/s1.
What are the key properties of methyl (2R,3S)-2-[[2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
methyl (2R,3S)-2-[[2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate has a molecular weight of 412.51 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-[[2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 8633022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).