(2R,3S,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile

C24H27N3OS — CID 54650269

IUPAC(2R,3S,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESCCc1cnc(N2[C@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C#N)s1
InChIInChI=1S/C24H27N3OS/c1-2-20-15-26-24(29-20)27-21(14-25)23(22(27)16-28)19-12-10-18(11-13-19)9-5-8-17-6-3-4-7-17/h10-13,15,17,21-23,28H,2-4,6-8,16H2,1H3/t21-,22+,23-/m0/s1
InChIKeyRNSZEVYHOZMUTG-ZRBLBEILSA-N
MW405.57 g/mol
LogP4.49
Rot. Bonds5

About (2R,3S,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile

(2R,3S,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile (PubChem CID 54650269) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is (2R,3S,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile
PubChem CID54650269
Molecular FormulaC24H27N3OS
Molecular Weight405.57 g/mol
Exact Mass405.19
IUPAC Name(2R,3S,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESCCc1cnc(N2[C@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C#N)s1
InChIInChI=1S/C24H27N3OS/c1-2-20-15-26-24(29-20)27-21(14-25)23(22(27)16-28)19-12-10-18(11-13-19)9-5-8-17-6-3-4-7-17/h10-13,15,17,21-23,28H,2-4,6-8,16H2,1H3/t21-,22+,23-/m0/s1
InChIKeyRNSZEVYHOZMUTG-ZRBLBEILSA-N
XLogP4.49
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile?
The IUPAC name of (2R,3S,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile (CID 54650269) is (2R,3S,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2R,3S,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile?
The canonical SMILES for (2R,3S,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile is CCc1cnc(N2[C@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C#N)s1.
What is the InChIKey of (2R,3S,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile?
The InChIKey is RNSZEVYHOZMUTG-ZRBLBEILSA-N. The full InChI is InChI=1S/C24H27N3OS/c1-2-20-15-26-24(29-20)27-21(14-25)23(22(27)16-28)19-12-10-18(11-13-19)9-5-8-17-6-3-4-7-17/h10-13,15,17,21-23,28H,2-4,6-8,16H2,1H3/t21-,22+,23-/m0/s1.
What are the key properties of (2R,3S,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile?
(2R,3S,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile has a molecular weight of 405.57 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).