2-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide

C17H23N7O2S2 — CID 17019200

IUPAC2-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESC=CCn1c(CC(=O)Nc2nccs2)nnc1SCC(=O)N1CCN(C)CC1
InChIInChI=1S/C17H23N7O2S2/c1-3-5-24-13(11-14(25)19-16-18-4-10-27-16)20-21-17(24)28-12-15(26)23-8-6-22(2)7-9-23/h3-4,10H,1,5-9,11-12H2,2H3,(H,18,19,25)
InChIKeyMDUJRPQBFOROGB-UHFFFAOYSA-N
MW421.55 g/mol
LogP0.97
Rot. Bonds8

About 2-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 17019200) has the molecular formula C17H23N7O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID17019200
Molecular FormulaC17H23N7O2S2
Molecular Weight421.55 g/mol
Exact Mass421.14
IUPAC Name2-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESC=CCn1c(CC(=O)Nc2nccs2)nnc1SCC(=O)N1CCN(C)CC1
InChIInChI=1S/C17H23N7O2S2/c1-3-5-24-13(11-14(25)19-16-18-4-10-27-16)20-21-17(24)28-12-15(26)23-8-6-22(2)7-9-23/h3-4,10H,1,5-9,11-12H2,2H3,(H,18,19,25)
InChIKeyMDUJRPQBFOROGB-UHFFFAOYSA-N
XLogP0.97
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 17019200) is 2-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide is C=CCn1c(CC(=O)Nc2nccs2)nnc1SCC(=O)N1CCN(C)CC1.
What is the InChIKey of 2-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is MDUJRPQBFOROGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O2S2/c1-3-5-24-13(11-14(25)19-16-18-4-10-27-16)20-21-17(24)28-12-15(26)23-8-6-22(2)7-9-23/h3-4,10H,1,5-9,11-12H2,2H3,(H,18,19,25).
What are the key properties of 2-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 421.55 g/mol, XLogP of 0.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 17019200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).