methyl 4-[[[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate

C16H18N4O3S2 — CID 8674451

IUPACmethyl 4-[[[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CSc2nnc(NC3CC3)s2)cc1
InChIInChI=1S/C16H18N4O3S2/c1-23-14(22)11-4-2-10(3-5-11)8-17-13(21)9-24-16-20-19-15(25-16)18-12-6-7-12/h2-5,12H,6-9H2,1H3,(H,17,21)(H,18,19)
InChIKeyXTVCTZCWFALKEX-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.31
Rot. Bonds8

About methyl 4-[[[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate

methyl 4-[[[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate (PubChem CID 8674451) has the molecular formula C16H18N4O3S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is methyl 4-[[[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate
PubChem CID8674451
Molecular FormulaC16H18N4O3S2
Molecular Weight378.48 g/mol
Exact Mass378.08
IUPAC Namemethyl 4-[[[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CSc2nnc(NC3CC3)s2)cc1
InChIInChI=1S/C16H18N4O3S2/c1-23-14(22)11-4-2-10(3-5-11)8-17-13(21)9-24-16-20-19-15(25-16)18-12-6-7-12/h2-5,12H,6-9H2,1H3,(H,17,21)(H,18,19)
InChIKeyXTVCTZCWFALKEX-UHFFFAOYSA-N
XLogP2.31
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 27918639
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 8674414
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 37135758
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 8633075
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 8674430
N-(4-acetamidophenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8674479
N-benzyl-2-[[5-[(2-methylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4878495
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 8633101
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8674648
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 8633084
2-[[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2-ethylphenyl)acetamide
CID 8633068
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 8674753

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate (CID 8674451) is methyl 4-[[[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CSc2nnc(NC3CC3)s2)cc1.
What is the InChIKey of methyl 4-[[[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate?
The InChIKey is XTVCTZCWFALKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S2/c1-23-14(22)11-4-2-10(3-5-11)8-17-13(21)9-24-16-20-19-15(25-16)18-12-6-7-12/h2-5,12H,6-9H2,1H3,(H,17,21)(H,18,19).
What are the key properties of methyl 4-[[[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate?
methyl 4-[[[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate has a molecular weight of 378.48 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 8674451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).