5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine

C13H14ClN3S — CID 668278

IUPAC5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine
SMILESClc1ccc(C2=NN=C(N3CCCC3)SC2)cc1
InChIInChI=1S/C13H14ClN3S/c14-11-5-3-10(4-6-11)12-9-18-13(16-15-12)17-7-1-2-8-17/h3-6H,1-2,7-9H2
InChIKeyPWLOOINAOSKOQK-UHFFFAOYSA-N
MW279.80 g/mol
LogP3.24
Rot. Bonds1

About 5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine

5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine (PubChem CID 668278) has the molecular formula C13H14ClN3S and a molecular weight of 279.80 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine
PubChem CID668278
Molecular FormulaC13H14ClN3S
Molecular Weight279.80 g/mol
Exact Mass279.06
IUPAC Name5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine
SMILESClc1ccc(C2=NN=C(N3CCCC3)SC2)cc1
InChIInChI=1S/C13H14ClN3S/c14-11-5-3-10(4-6-11)12-9-18-13(16-15-12)17-7-1-2-8-17/h3-6H,1-2,7-9H2
InChIKeyPWLOOINAOSKOQK-UHFFFAOYSA-N
XLogP3.24
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.80
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine?
The IUPAC name of 5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine (CID 668278) is 5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine.
What is the SMILES notation for 5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine?
The canonical SMILES for 5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine is Clc1ccc(C2=NN=C(N3CCCC3)SC2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine?
The InChIKey is PWLOOINAOSKOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3S/c14-11-5-3-10(4-6-11)12-9-18-13(16-15-12)17-7-1-2-8-17/h3-6H,1-2,7-9H2.
What are the key properties of 5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine?
5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine has a molecular weight of 279.80 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine is sourced from PubChem (CID 668278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).