2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile

C16H17N5O2S2 — CID 133352523

IUPAC2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2nc(C3CC3)ns2)CC1
InChIInChI=1S/C16H17N5O2S2/c17-11-13-3-1-2-4-14(13)25(22,23)21-9-7-20(8-10-21)16-18-15(19-24-16)12-5-6-12/h1-4,12H,5-10H2
InChIKeyXYYHBHOVVJLDMQ-UHFFFAOYSA-N
MW375.48 g/mol
LogP1.80
Rot. Bonds4

About 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile

2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 133352523) has the molecular formula C16H17N5O2S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID133352523
Molecular FormulaC16H17N5O2S2
Molecular Weight375.48 g/mol
Exact Mass375.08
IUPAC Name2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2nc(C3CC3)ns2)CC1
InChIInChI=1S/C16H17N5O2S2/c17-11-13-3-1-2-4-14(13)25(22,23)21-9-7-20(8-10-21)16-18-15(19-24-16)12-5-6-12/h1-4,12H,5-10H2
InChIKeyXYYHBHOVVJLDMQ-UHFFFAOYSA-N
XLogP1.80
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile (CID 133352523) is 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(c2nc(C3CC3)ns2)CC1.
What is the InChIKey of 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is XYYHBHOVVJLDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S2/c17-11-13-3-1-2-4-14(13)25(22,23)21-9-7-20(8-10-21)16-18-15(19-24-16)12-5-6-12/h1-4,12H,5-10H2.
What are the key properties of 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 375.48 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 133352523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).