2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

C17H18N4O3S — CID 6733956

IUPAC2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C17H18N4O3S/c22-15(12-10-13(12)16(23)24)20-6-8-21(9-7-20)17-18-14(19-25-17)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,23,24)
InChIKeyAXDVHYDJZVJCBN-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.57
Rot. Bonds4

About 2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 6733956) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID6733956
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C17H18N4O3S/c22-15(12-10-13(12)16(23)24)20-6-8-21(9-7-20)17-18-14(19-25-17)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,23,24)
InChIKeyAXDVHYDJZVJCBN-UHFFFAOYSA-N
XLogP1.57
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 6733956) is 2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1.
What is the InChIKey of 2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is AXDVHYDJZVJCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c22-15(12-10-13(12)16(23)24)20-6-8-21(9-7-20)17-18-14(19-25-17)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,23,24).
What are the key properties of 2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 358.42 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 6733956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).