(2S)-N-[[2-(1H-2,1,3-benzothiadiazol-3-yl)phenyl]methyl]-1-cyclopentylpropan-2-amine

C21H27N3S — CID 141159023

IUPAC(2S)-N-[[2-(1H-2,1,3-benzothiadiazol-3-yl)phenyl]methyl]-1-cyclopentylpropan-2-amine
SMILESC[C@@H](CC1CCCC1)NCc1ccccc1N1SNc2ccccc21
InChIInChI=1S/C21H27N3S/c1-16(14-17-8-2-3-9-17)22-15-18-10-4-6-12-20(18)24-21-13-7-5-11-19(21)23-25-24/h4-7,10-13,16-17,22-23H,2-3,8-9,14-15H2,1H3/t16-/m0/s1
InChIKeyNELDXQAZZAXSCS-INIZCTEOSA-N
MW353.54 g/mol
LogP5.87
Rot. Bonds6

About (2S)-N-[[2-(1H-2,1,3-benzothiadiazol-3-yl)phenyl]methyl]-1-cyclopentylpropan-2-amine

(2S)-N-[[2-(1H-2,1,3-benzothiadiazol-3-yl)phenyl]methyl]-1-cyclopentylpropan-2-amine (PubChem CID 141159023) has the molecular formula C21H27N3S and a molecular weight of 353.54 g/mol. Its IUPAC name is (2S)-N-[[2-(1H-2,1,3-benzothiadiazol-3-yl)phenyl]methyl]-1-cyclopentylpropan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[2-(1H-2,1,3-benzothiadiazol-3-yl)phenyl]methyl]-1-cyclopentylpropan-2-amine
PubChem CID141159023
Molecular FormulaC21H27N3S
Molecular Weight353.54 g/mol
Exact Mass353.19
IUPAC Name(2S)-N-[[2-(1H-2,1,3-benzothiadiazol-3-yl)phenyl]methyl]-1-cyclopentylpropan-2-amine
SMILESC[C@@H](CC1CCCC1)NCc1ccccc1N1SNc2ccccc21
InChIInChI=1S/C21H27N3S/c1-16(14-17-8-2-3-9-17)22-15-18-10-4-6-12-20(18)24-21-13-7-5-11-19(21)23-25-24/h4-7,10-13,16-17,22-23H,2-3,8-9,14-15H2,1H3/t16-/m0/s1
InChIKeyNELDXQAZZAXSCS-INIZCTEOSA-N
XLogP5.87
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.54
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(1H-2,1,3-benzothiadiazol-3-yl)phenyl]methyl]-1-cyclopentylpropan-2-amine?
The IUPAC name of (2S)-N-[[2-(1H-2,1,3-benzothiadiazol-3-yl)phenyl]methyl]-1-cyclopentylpropan-2-amine (CID 141159023) is (2S)-N-[[2-(1H-2,1,3-benzothiadiazol-3-yl)phenyl]methyl]-1-cyclopentylpropan-2-amine.
What is the SMILES notation for (2S)-N-[[2-(1H-2,1,3-benzothiadiazol-3-yl)phenyl]methyl]-1-cyclopentylpropan-2-amine?
The canonical SMILES for (2S)-N-[[2-(1H-2,1,3-benzothiadiazol-3-yl)phenyl]methyl]-1-cyclopentylpropan-2-amine is C[C@@H](CC1CCCC1)NCc1ccccc1N1SNc2ccccc21.
What is the InChIKey of (2S)-N-[[2-(1H-2,1,3-benzothiadiazol-3-yl)phenyl]methyl]-1-cyclopentylpropan-2-amine?
The InChIKey is NELDXQAZZAXSCS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N3S/c1-16(14-17-8-2-3-9-17)22-15-18-10-4-6-12-20(18)24-21-13-7-5-11-19(21)23-25-24/h4-7,10-13,16-17,22-23H,2-3,8-9,14-15H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-N-[[2-(1H-2,1,3-benzothiadiazol-3-yl)phenyl]methyl]-1-cyclopentylpropan-2-amine?
(2S)-N-[[2-(1H-2,1,3-benzothiadiazol-3-yl)phenyl]methyl]-1-cyclopentylpropan-2-amine has a molecular weight of 353.54 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(1H-2,1,3-benzothiadiazol-3-yl)phenyl]methyl]-1-cyclopentylpropan-2-amine is sourced from PubChem (CID 141159023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).