7-(2-pyrrolidin-3-ylethyl)-3,4-dihydro-2H-1,4-benzothiazine

C14H20N2S — CID 116999039

IUPAC7-(2-pyrrolidin-3-ylethyl)-3,4-dihydro-2H-1,4-benzothiazine
SMILESc1cc2c(cc1CCC1CCNC1)SCCN2
InChIInChI=1S/C14H20N2S/c1(2-12-5-6-15-10-12)11-3-4-13-14(9-11)17-8-7-16-13/h3-4,9,12,15-16H,1-2,5-8,10H2
InChIKeyJUHWYQIGTVCCJU-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.75
Rot. Bonds3

About 7-(2-pyrrolidin-3-ylethyl)-3,4-dihydro-2H-1,4-benzothiazine

7-(2-pyrrolidin-3-ylethyl)-3,4-dihydro-2H-1,4-benzothiazine (PubChem CID 116999039) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 7-(2-pyrrolidin-3-ylethyl)-3,4-dihydro-2H-1,4-benzothiazine.

Molecular Properties

Compound Name7-(2-pyrrolidin-3-ylethyl)-3,4-dihydro-2H-1,4-benzothiazine
PubChem CID116999039
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name7-(2-pyrrolidin-3-ylethyl)-3,4-dihydro-2H-1,4-benzothiazine
SMILESc1cc2c(cc1CCC1CCNC1)SCCN2
InChIInChI=1S/C14H20N2S/c1(2-12-5-6-15-10-12)11-3-4-13-14(9-11)17-8-7-16-13/h3-4,9,12,15-16H,1-2,5-8,10H2
InChIKeyJUHWYQIGTVCCJU-UHFFFAOYSA-N
XLogP2.75
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-piperidin-3-ylethyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 116999243
5-(2-piperidin-4-ylethyl)-2,3-dihydro-1H-indole
CID 116998012
4-(2-pyrrolidin-3-ylethyl)pyridine
CID 83481928
3-[2-(3-bromo-4-fluorophenyl)ethyl]pyrrolidine
CID 84713269
6-(2-piperidin-4-ylethyl)-1,2,3,4-tetrahydroquinoline
CID 116997911
4-(2-pyrrolidin-3-ylethyl)pyridine;dihydrochloride
CID 126845941
7-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 116998930
3-[2-(6-methoxynaphthalen-2-yl)ethyl]pyrrolidine
CID 116925514
3-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine
CID 116996854
4-(2-pyrrolidin-3-ylethyl)benzoic acid;hydrochloride
CID 126844922
2-methyl-6-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazole
CID 116925486
1-[1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclopropyl]-N-methylmethanamine
CID 116999077

Frequently Asked Questions

What is the IUPAC name of 7-(2-pyrrolidin-3-ylethyl)-3,4-dihydro-2H-1,4-benzothiazine?
The IUPAC name of 7-(2-pyrrolidin-3-ylethyl)-3,4-dihydro-2H-1,4-benzothiazine (CID 116999039) is 7-(2-pyrrolidin-3-ylethyl)-3,4-dihydro-2H-1,4-benzothiazine.
What is the SMILES notation for 7-(2-pyrrolidin-3-ylethyl)-3,4-dihydro-2H-1,4-benzothiazine?
The canonical SMILES for 7-(2-pyrrolidin-3-ylethyl)-3,4-dihydro-2H-1,4-benzothiazine is c1cc2c(cc1CCC1CCNC1)SCCN2.
What is the InChIKey of 7-(2-pyrrolidin-3-ylethyl)-3,4-dihydro-2H-1,4-benzothiazine?
The InChIKey is JUHWYQIGTVCCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1(2-12-5-6-15-10-12)11-3-4-13-14(9-11)17-8-7-16-13/h3-4,9,12,15-16H,1-2,5-8,10H2.
What are the key properties of 7-(2-pyrrolidin-3-ylethyl)-3,4-dihydro-2H-1,4-benzothiazine?
7-(2-pyrrolidin-3-ylethyl)-3,4-dihydro-2H-1,4-benzothiazine has a molecular weight of 248.39 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-pyrrolidin-3-ylethyl)-3,4-dihydro-2H-1,4-benzothiazine is sourced from PubChem (CID 116999039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).