2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide

C12H18ClN5OS — CID 31688574

IUPAC2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(Cc2nnsc2Cl)CC1
InChIInChI=1S/C12H18ClN5OS/c1-2-3-14-11(19)9-18-6-4-17(5-7-18)8-10-12(13)20-16-15-10/h2H,1,3-9H2,(H,14,19)
InChIKeyATOAWVJZJIBQTM-UHFFFAOYSA-N
MW315.83 g/mol
LogP0.61
Rot. Bonds6

About 2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide

2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide (PubChem CID 31688574) has the molecular formula C12H18ClN5OS and a molecular weight of 315.83 g/mol. Its IUPAC name is 2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide
PubChem CID31688574
Molecular FormulaC12H18ClN5OS
Molecular Weight315.83 g/mol
Exact Mass315.09
IUPAC Name2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(Cc2nnsc2Cl)CC1
InChIInChI=1S/C12H18ClN5OS/c1-2-3-14-11(19)9-18-6-4-17(5-7-18)8-10-12(13)20-16-15-10/h2H,1,3-9H2,(H,14,19)
InChIKeyATOAWVJZJIBQTM-UHFFFAOYSA-N
XLogP0.61
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide (CID 31688574) is 2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1CCN(Cc2nnsc2Cl)CC1.
What is the InChIKey of 2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The InChIKey is ATOAWVJZJIBQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5OS/c1-2-3-14-11(19)9-18-6-4-17(5-7-18)8-10-12(13)20-16-15-10/h2H,1,3-9H2,(H,14,19).
What are the key properties of 2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide?
2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide has a molecular weight of 315.83 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 31688574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).