N-(1,3-benzothiazol-2-ylmethyl)-2-pyrrolidin-2-ylcyclopentan-1-amine

C17H23N3S — CID 79536095

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-pyrrolidin-2-ylcyclopentan-1-amine
SMILESc1ccc2sc(CNC3CCCC3C3CCCN3)nc2c1
InChIInChI=1S/C17H23N3S/c1-2-9-16-15(6-1)20-17(21-16)11-19-14-7-3-5-12(14)13-8-4-10-18-13/h1-2,6,9,12-14,18-19H,3-5,7-8,10-11H2
InChIKeyFMYUUAHEGNWMMF-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.31
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylmethyl)-2-pyrrolidin-2-ylcyclopentan-1-amine

N-(1,3-benzothiazol-2-ylmethyl)-2-pyrrolidin-2-ylcyclopentan-1-amine (PubChem CID 79536095) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-pyrrolidin-2-ylcyclopentan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-pyrrolidin-2-ylcyclopentan-1-amine
PubChem CID79536095
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-pyrrolidin-2-ylcyclopentan-1-amine
SMILESc1ccc2sc(CNC3CCCC3C3CCCN3)nc2c1
InChIInChI=1S/C17H23N3S/c1-2-9-16-15(6-1)20-17(21-16)11-19-14-7-3-5-12(14)13-8-4-10-18-13/h1-2,6,9,12-14,18-19H,3-5,7-8,10-11H2
InChIKeyFMYUUAHEGNWMMF-UHFFFAOYSA-N
XLogP3.31
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-pyrrolidin-2-ylcyclopentan-1-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-pyrrolidin-2-ylcyclopentan-1-amine (CID 79536095) is N-(1,3-benzothiazol-2-ylmethyl)-2-pyrrolidin-2-ylcyclopentan-1-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-pyrrolidin-2-ylcyclopentan-1-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-pyrrolidin-2-ylcyclopentan-1-amine is c1ccc2sc(CNC3CCCC3C3CCCN3)nc2c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-pyrrolidin-2-ylcyclopentan-1-amine?
The InChIKey is FMYUUAHEGNWMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-2-9-16-15(6-1)20-17(21-16)11-19-14-7-3-5-12(14)13-8-4-10-18-13/h1-2,6,9,12-14,18-19H,3-5,7-8,10-11H2.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-pyrrolidin-2-ylcyclopentan-1-amine?
N-(1,3-benzothiazol-2-ylmethyl)-2-pyrrolidin-2-ylcyclopentan-1-amine has a molecular weight of 301.46 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-pyrrolidin-2-ylcyclopentan-1-amine is sourced from PubChem (CID 79536095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).