(2S,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile

C25H23N3OS — CID 54649912

IUPAC(2S,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1c1nc(-c2ccccc2)cs1
InChIInChI=1S/C25H23N3OS/c26-14-22-24(20-12-10-18(11-13-20)17-6-4-5-7-17)23(15-29)28(22)25-27-21(16-30-25)19-8-2-1-3-9-19/h1-3,6,8-13,16,22-24,29H,4-5,7,15H2/t22-,23-,24-/m1/s1
InChIKeyYWUOOJZCEOJKLU-WXFUMESZSA-N
MW413.55 g/mol
LogP5.23
Rot. Bonds5

About (2S,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile

(2S,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile (PubChem CID 54649912) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is (2S,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile
PubChem CID54649912
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC Name(2S,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1c1nc(-c2ccccc2)cs1
InChIInChI=1S/C25H23N3OS/c26-14-22-24(20-12-10-18(11-13-20)17-6-4-5-7-17)23(15-29)28(22)25-27-21(16-30-25)19-8-2-1-3-9-19/h1-3,6,8-13,16,22-24,29H,4-5,7,15H2/t22-,23-,24-/m1/s1
InChIKeyYWUOOJZCEOJKLU-WXFUMESZSA-N
XLogP5.23
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile (CID 54649912) is (2S,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile is N#C[C@@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1c1nc(-c2ccccc2)cs1.
What is the InChIKey of (2S,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile?
The InChIKey is YWUOOJZCEOJKLU-WXFUMESZSA-N. The full InChI is InChI=1S/C25H23N3OS/c26-14-22-24(20-12-10-18(11-13-20)17-6-4-5-7-17)23(15-29)28(22)25-27-21(16-30-25)19-8-2-1-3-9-19/h1-3,6,8-13,16,22-24,29H,4-5,7,15H2/t22-,23-,24-/m1/s1.
What are the key properties of (2S,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile?
(2S,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile has a molecular weight of 413.55 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile is sourced from PubChem (CID 54649912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).