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

C17H22N4O3S2 — CID 8848874

IUPACmethyl (2S,3R)-2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)CSc1nnc(Nc2ccccc2)s1)C(=O)OC
InChIInChI=1S/C17H22N4O3S2/c1-4-11(2)14(15(23)24-3)19-13(22)10-25-17-21-20-16(26-17)18-12-8-6-5-7-9-12/h5-9,11,14H,4,10H2,1-3H3,(H,18,20)(H,19,22)/t11-,14+/m1/s1
InChIKeyGMGQRKYTQFBCOA-RISCZKNCSA-N
MW394.52 g/mol
LogP3.08
Rot. Bonds9

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

methyl (2S,3R)-2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylpentanoate (PubChem CID 8848874) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
PubChem CID8848874
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Namemethyl (2S,3R)-2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)CSc1nnc(Nc2ccccc2)s1)C(=O)OC
InChIInChI=1S/C17H22N4O3S2/c1-4-11(2)14(15(23)24-3)19-13(22)10-25-17-21-20-16(26-17)18-12-8-6-5-7-9-12/h5-9,11,14H,4,10H2,1-3H3,(H,18,20)(H,19,22)/t11-,14+/m1/s1
InChIKeyGMGQRKYTQFBCOA-RISCZKNCSA-N
XLogP3.08
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S,3R)-2-[[2-[(5-anilino-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 (2R,3S)-2-[[2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8633022
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 97087051
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2617504
N-[(2S)-butan-2-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2696029
2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 8848906
N-[(2R)-butan-2-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2696028
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 2646531
methyl 2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate
CID 7999811
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N,N-bis[(2R)-butan-2-yl]acetamide
CID 8848834
N-[(2R)-butan-2-yl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2559260
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7378209

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3R)-2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylpentanoate (CID 8848874) is methyl (2S,3R)-2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3R)-2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3R)-2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylpentanoate is CC[C@@H](C)[C@H](NC(=O)CSc1nnc(Nc2ccccc2)s1)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylpentanoate?
The InChIKey is GMGQRKYTQFBCOA-RISCZKNCSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-4-11(2)14(15(23)24-3)19-13(22)10-25-17-21-20-16(26-17)18-12-8-6-5-7-9-12/h5-9,11,14H,4,10H2,1-3H3,(H,18,20)(H,19,22)/t11-,14+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylpentanoate?
methyl (2S,3R)-2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylpentanoate has a molecular weight of 394.52 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 8848874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).