(2S,3S)-N-[(6-methoxy-2-phenyl-1,3-benzothiazol-7-yl)methyl]-2-phenylpyrrolidin-3-amine

C25H25N3OS — CID 11596826

IUPAC(2S,3S)-N-[(6-methoxy-2-phenyl-1,3-benzothiazol-7-yl)methyl]-2-phenylpyrrolidin-3-amine
SMILESCOc1ccc2nc(-c3ccccc3)sc2c1CN[C@H]1CCN[C@H]1c1ccccc1
InChIInChI=1S/C25H25N3OS/c1-29-22-13-12-21-24(30-25(28-21)18-10-6-3-7-11-18)19(22)16-27-20-14-15-26-23(20)17-8-4-2-5-9-17/h2-13,20,23,26-27H,14-16H2,1H3/t20-,23-/m0/s1
InChIKeyUUKLTBACKWPZGY-REWPJTCUSA-N
MW415.56 g/mol
LogP5.16
Rot. Bonds6

About (2S,3S)-N-[(6-methoxy-2-phenyl-1,3-benzothiazol-7-yl)methyl]-2-phenylpyrrolidin-3-amine

(2S,3S)-N-[(6-methoxy-2-phenyl-1,3-benzothiazol-7-yl)methyl]-2-phenylpyrrolidin-3-amine (PubChem CID 11596826) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is (2S,3S)-N-[(6-methoxy-2-phenyl-1,3-benzothiazol-7-yl)methyl]-2-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[(6-methoxy-2-phenyl-1,3-benzothiazol-7-yl)methyl]-2-phenylpyrrolidin-3-amine
PubChem CID11596826
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC Name(2S,3S)-N-[(6-methoxy-2-phenyl-1,3-benzothiazol-7-yl)methyl]-2-phenylpyrrolidin-3-amine
SMILESCOc1ccc2nc(-c3ccccc3)sc2c1CN[C@H]1CCN[C@H]1c1ccccc1
InChIInChI=1S/C25H25N3OS/c1-29-22-13-12-21-24(30-25(28-21)18-10-6-3-7-11-18)19(22)16-27-20-14-15-26-23(20)17-8-4-2-5-9-17/h2-13,20,23,26-27H,14-16H2,1H3/t20-,23-/m0/s1
InChIKeyUUKLTBACKWPZGY-REWPJTCUSA-N
XLogP5.16
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(6-methoxy-2-phenyl-1,3-benzothiazol-7-yl)methyl]-2-phenylpyrrolidin-3-amine?
The IUPAC name of (2S,3S)-N-[(6-methoxy-2-phenyl-1,3-benzothiazol-7-yl)methyl]-2-phenylpyrrolidin-3-amine (CID 11596826) is (2S,3S)-N-[(6-methoxy-2-phenyl-1,3-benzothiazol-7-yl)methyl]-2-phenylpyrrolidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[(6-methoxy-2-phenyl-1,3-benzothiazol-7-yl)methyl]-2-phenylpyrrolidin-3-amine?
The canonical SMILES for (2S,3S)-N-[(6-methoxy-2-phenyl-1,3-benzothiazol-7-yl)methyl]-2-phenylpyrrolidin-3-amine is COc1ccc2nc(-c3ccccc3)sc2c1CN[C@H]1CCN[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-N-[(6-methoxy-2-phenyl-1,3-benzothiazol-7-yl)methyl]-2-phenylpyrrolidin-3-amine?
The InChIKey is UUKLTBACKWPZGY-REWPJTCUSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-29-22-13-12-21-24(30-25(28-21)18-10-6-3-7-11-18)19(22)16-27-20-14-15-26-23(20)17-8-4-2-5-9-17/h2-13,20,23,26-27H,14-16H2,1H3/t20-,23-/m0/s1.
What are the key properties of (2S,3S)-N-[(6-methoxy-2-phenyl-1,3-benzothiazol-7-yl)methyl]-2-phenylpyrrolidin-3-amine?
(2S,3S)-N-[(6-methoxy-2-phenyl-1,3-benzothiazol-7-yl)methyl]-2-phenylpyrrolidin-3-amine has a molecular weight of 415.56 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(6-methoxy-2-phenyl-1,3-benzothiazol-7-yl)methyl]-2-phenylpyrrolidin-3-amine is sourced from PubChem (CID 11596826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).