4-methoxy-N-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide

C15H16N4O3S2 — CID 16517802

IUPAC4-methoxy-N-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide
SMILESC=CCNc1nnc(SCC(=O)NC(=O)c2ccc(OC)cc2)s1
InChIInChI=1S/C15H16N4O3S2/c1-3-8-16-14-18-19-15(24-14)23-9-12(20)17-13(21)10-4-6-11(22-2)7-5-10/h3-7H,1,8-9H2,2H3,(H,16,18)(H,17,20,21)
InChIKeyFNIAKPYHFYKFAZ-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.19
Rot. Bonds8

About 4-methoxy-N-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide

4-methoxy-N-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide (PubChem CID 16517802) has the molecular formula C15H16N4O3S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-methoxy-N-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide
PubChem CID16517802
Molecular FormulaC15H16N4O3S2
Molecular Weight364.45 g/mol
Exact Mass364.07
IUPAC Name4-methoxy-N-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide
SMILESC=CCNc1nnc(SCC(=O)NC(=O)c2ccc(OC)cc2)s1
InChIInChI=1S/C15H16N4O3S2/c1-3-8-16-14-18-19-15(24-14)23-9-12(20)17-13(21)10-4-6-11(22-2)7-5-10/h3-7H,1,8-9H2,2H3,(H,16,18)(H,17,20,21)
InChIKeyFNIAKPYHFYKFAZ-UHFFFAOYSA-N
XLogP2.19
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-methoxybenzamide
CID 27987268
1-(4-ethoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7797236
4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 7798307
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 5187790
dimethyl 5-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 16517781
4-ethoxy-N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3643793
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 897625
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 735257
N-naphthalen-1-yl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 42014805
N-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798112
N-[[4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]methyl]acetamide
CID 9487503
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 4-methoxy-N-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide?
The IUPAC name of 4-methoxy-N-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide (CID 16517802) is 4-methoxy-N-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide is C=CCNc1nnc(SCC(=O)NC(=O)c2ccc(OC)cc2)s1.
What is the InChIKey of 4-methoxy-N-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide?
The InChIKey is FNIAKPYHFYKFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S2/c1-3-8-16-14-18-19-15(24-14)23-9-12(20)17-13(21)10-4-6-11(22-2)7-5-10/h3-7H,1,8-9H2,2H3,(H,16,18)(H,17,20,21).
What are the key properties of 4-methoxy-N-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide?
4-methoxy-N-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide has a molecular weight of 364.45 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide is sourced from PubChem (CID 16517802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).