(3S,4R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-4-phenylpyrrolidin-3-amine

C19H21N3S — CID 120846823

IUPAC(3S,4R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-4-phenylpyrrolidin-3-amine
SMILESCc1nc2ccc(CN3C[C@@H](N)[C@H](c4ccccc4)C3)cc2s1
InChIInChI=1S/C19H21N3S/c1-13-21-18-8-7-14(9-19(18)23-13)10-22-11-16(17(20)12-22)15-5-3-2-4-6-15/h2-9,16-17H,10-12,20H2,1H3/t16-,17+/m0/s1
InChIKeyQOGYINQFNAOPNT-DLBZAZTESA-N
MW323.47 g/mol
LogP3.53
Rot. Bonds3

About (3S,4R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-4-phenylpyrrolidin-3-amine

(3S,4R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-4-phenylpyrrolidin-3-amine (PubChem CID 120846823) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is (3S,4R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-4-phenylpyrrolidin-3-amine
PubChem CID120846823
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC Name(3S,4R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-4-phenylpyrrolidin-3-amine
SMILESCc1nc2ccc(CN3C[C@@H](N)[C@H](c4ccccc4)C3)cc2s1
InChIInChI=1S/C19H21N3S/c1-13-21-18-8-7-14(9-19(18)23-13)10-22-11-16(17(20)12-22)15-5-3-2-4-6-15/h2-9,16-17H,10-12,20H2,1H3/t16-,17+/m0/s1
InChIKeyQOGYINQFNAOPNT-DLBZAZTESA-N
XLogP3.53
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-4-phenylpyrrolidin-3-amine (CID 120846823) is (3S,4R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-4-phenylpyrrolidin-3-amine is Cc1nc2ccc(CN3C[C@@H](N)[C@H](c4ccccc4)C3)cc2s1.
What is the InChIKey of (3S,4R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-4-phenylpyrrolidin-3-amine?
The InChIKey is QOGYINQFNAOPNT-DLBZAZTESA-N. The full InChI is InChI=1S/C19H21N3S/c1-13-21-18-8-7-14(9-19(18)23-13)10-22-11-16(17(20)12-22)15-5-3-2-4-6-15/h2-9,16-17H,10-12,20H2,1H3/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-4-phenylpyrrolidin-3-amine has a molecular weight of 323.47 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 120846823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).