[(2R)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]pyrrolidin-2-yl]methanol

C26H27N3OS — CID 71813342

IUPAC[(2R)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]pyrrolidin-2-yl]methanol
SMILESOC[C@H]1CCCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIInChI=1S/C26H27N3OS/c30-17-24-6-3-14-29(24)15-13-19-7-11-23(12-8-19)27-26-28-25(18-31-26)22-10-9-20-4-1-2-5-21(20)16-22/h1-2,4-5,7-12,16,18,24,30H,3,6,13-15,17H2,(H,27,28)/t24-/m1/s1
InChIKeyRTFDXMCUMYSUSC-XMMPIXPASA-N
MW429.59 g/mol
LogP5.71
Rot. Bonds7

About [(2R)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]pyrrolidin-2-yl]methanol

[(2R)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]pyrrolidin-2-yl]methanol (PubChem CID 71813342) has the molecular formula C26H27N3OS and a molecular weight of 429.59 g/mol. Its IUPAC name is [(2R)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]pyrrolidin-2-yl]methanol
PubChem CID71813342
Molecular FormulaC26H27N3OS
Molecular Weight429.59 g/mol
Exact Mass429.19
IUPAC Name[(2R)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]pyrrolidin-2-yl]methanol
SMILESOC[C@H]1CCCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIInChI=1S/C26H27N3OS/c30-17-24-6-3-14-29(24)15-13-19-7-11-23(12-8-19)27-26-28-25(18-31-26)22-10-9-20-4-1-2-5-21(20)16-22/h1-2,4-5,7-12,16,18,24,30H,3,6,13-15,17H2,(H,27,28)/t24-/m1/s1
InChIKeyRTFDXMCUMYSUSC-XMMPIXPASA-N
XLogP5.71
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2R)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]pyrrolidin-2-yl]methanol (CID 71813342) is [(2R)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2R)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2R)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]pyrrolidin-2-yl]methanol is OC[C@H]1CCCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1.
What is the InChIKey of [(2R)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]pyrrolidin-2-yl]methanol?
The InChIKey is RTFDXMCUMYSUSC-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27N3OS/c30-17-24-6-3-14-29(24)15-13-19-7-11-23(12-8-19)27-26-28-25(18-31-26)22-10-9-20-4-1-2-5-21(20)16-22/h1-2,4-5,7-12,16,18,24,30H,3,6,13-15,17H2,(H,27,28)/t24-/m1/s1.
What are the key properties of [(2R)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]pyrrolidin-2-yl]methanol?
[(2R)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]pyrrolidin-2-yl]methanol has a molecular weight of 429.59 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 71813342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).