N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-pyrrolidin-1-ylpyridin-2-amine

C16H17N5S — CID 167859881

IUPACN-(2,1,3-benzothiadiazol-5-ylmethyl)-5-pyrrolidin-1-ylpyridin-2-amine
SMILESc1cc2nsnc2cc1CNc1ccc(N2CCCC2)cn1
InChIInChI=1S/C16H17N5S/c1-2-8-21(7-1)13-4-6-16(18-11-13)17-10-12-3-5-14-15(9-12)20-22-19-14/h3-6,9,11H,1-2,7-8,10H2,(H,17,18)
InChIKeyHWBNWRVOQCIWJW-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.30
Rot. Bonds4

About N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-pyrrolidin-1-ylpyridin-2-amine

N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-pyrrolidin-1-ylpyridin-2-amine (PubChem CID 167859881) has the molecular formula C16H17N5S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-pyrrolidin-1-ylpyridin-2-amine.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-5-pyrrolidin-1-ylpyridin-2-amine
PubChem CID167859881
Molecular FormulaC16H17N5S
Molecular Weight311.41 g/mol
Exact Mass311.12
IUPAC NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-5-pyrrolidin-1-ylpyridin-2-amine
SMILESc1cc2nsnc2cc1CNc1ccc(N2CCCC2)cn1
InChIInChI=1S/C16H17N5S/c1-2-8-21(7-1)13-4-6-16(18-11-13)17-10-12-3-5-14-15(9-12)20-22-19-14/h3-6,9,11H,1-2,7-8,10H2,(H,17,18)
InChIKeyHWBNWRVOQCIWJW-UHFFFAOYSA-N
XLogP3.30
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-pyrrolidin-1-ylpyridin-2-amine?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-pyrrolidin-1-ylpyridin-2-amine (CID 167859881) is N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-pyrrolidin-1-ylpyridin-2-amine.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-pyrrolidin-1-ylpyridin-2-amine?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-pyrrolidin-1-ylpyridin-2-amine is c1cc2nsnc2cc1CNc1ccc(N2CCCC2)cn1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-pyrrolidin-1-ylpyridin-2-amine?
The InChIKey is HWBNWRVOQCIWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5S/c1-2-8-21(7-1)13-4-6-16(18-11-13)17-10-12-3-5-14-15(9-12)20-22-19-14/h3-6,9,11H,1-2,7-8,10H2,(H,17,18).
What are the key properties of N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-pyrrolidin-1-ylpyridin-2-amine?
N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-pyrrolidin-1-ylpyridin-2-amine has a molecular weight of 311.41 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-pyrrolidin-1-ylpyridin-2-amine is sourced from PubChem (CID 167859881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).