(2R,3S)-2-methyl-3-phenyl-2-[(1,3-thiazol-2-ylamino)methyl]-1,3-dihydroindene-5-carbonitrile

C21H19N3S — CID 143493993

IUPAC(2R,3S)-2-methyl-3-phenyl-2-[(1,3-thiazol-2-ylamino)methyl]-1,3-dihydroindene-5-carbonitrile
SMILESC[C@@]1(CNc2nccs2)Cc2ccc(C#N)cc2[C@@H]1c1ccccc1
InChIInChI=1S/C21H19N3S/c1-21(14-24-20-23-9-10-25-20)12-17-8-7-15(13-22)11-18(17)19(21)16-5-3-2-4-6-16/h2-11,19H,12,14H2,1H3,(H,23,24)/t19-,21-/m0/s1
InChIKeyOEKBGKVVFIJJQJ-FPOVZHCZSA-N
MW345.47 g/mol
LogP4.82
Rot. Bonds4

About (2R,3S)-2-methyl-3-phenyl-2-[(1,3-thiazol-2-ylamino)methyl]-1,3-dihydroindene-5-carbonitrile

(2R,3S)-2-methyl-3-phenyl-2-[(1,3-thiazol-2-ylamino)methyl]-1,3-dihydroindene-5-carbonitrile (PubChem CID 143493993) has the molecular formula C21H19N3S and a molecular weight of 345.47 g/mol. Its IUPAC name is (2R,3S)-2-methyl-3-phenyl-2-[(1,3-thiazol-2-ylamino)methyl]-1,3-dihydroindene-5-carbonitrile.

Molecular Properties

Compound Name(2R,3S)-2-methyl-3-phenyl-2-[(1,3-thiazol-2-ylamino)methyl]-1,3-dihydroindene-5-carbonitrile
PubChem CID143493993
Molecular FormulaC21H19N3S
Molecular Weight345.47 g/mol
Exact Mass345.13
IUPAC Name(2R,3S)-2-methyl-3-phenyl-2-[(1,3-thiazol-2-ylamino)methyl]-1,3-dihydroindene-5-carbonitrile
SMILESC[C@@]1(CNc2nccs2)Cc2ccc(C#N)cc2[C@@H]1c1ccccc1
InChIInChI=1S/C21H19N3S/c1-21(14-24-20-23-9-10-25-20)12-17-8-7-15(13-22)11-18(17)19(21)16-5-3-2-4-6-16/h2-11,19H,12,14H2,1H3,(H,23,24)/t19-,21-/m0/s1
InChIKeyOEKBGKVVFIJJQJ-FPOVZHCZSA-N
XLogP4.82
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-3-phenyl-2-[(1,3-thiazol-2-ylamino)methyl]-1,3-dihydroindene-5-carbonitrile?
The IUPAC name of (2R,3S)-2-methyl-3-phenyl-2-[(1,3-thiazol-2-ylamino)methyl]-1,3-dihydroindene-5-carbonitrile (CID 143493993) is (2R,3S)-2-methyl-3-phenyl-2-[(1,3-thiazol-2-ylamino)methyl]-1,3-dihydroindene-5-carbonitrile.
What is the SMILES notation for (2R,3S)-2-methyl-3-phenyl-2-[(1,3-thiazol-2-ylamino)methyl]-1,3-dihydroindene-5-carbonitrile?
The canonical SMILES for (2R,3S)-2-methyl-3-phenyl-2-[(1,3-thiazol-2-ylamino)methyl]-1,3-dihydroindene-5-carbonitrile is C[C@@]1(CNc2nccs2)Cc2ccc(C#N)cc2[C@@H]1c1ccccc1.
What is the InChIKey of (2R,3S)-2-methyl-3-phenyl-2-[(1,3-thiazol-2-ylamino)methyl]-1,3-dihydroindene-5-carbonitrile?
The InChIKey is OEKBGKVVFIJJQJ-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H19N3S/c1-21(14-24-20-23-9-10-25-20)12-17-8-7-15(13-22)11-18(17)19(21)16-5-3-2-4-6-16/h2-11,19H,12,14H2,1H3,(H,23,24)/t19-,21-/m0/s1.
What are the key properties of (2R,3S)-2-methyl-3-phenyl-2-[(1,3-thiazol-2-ylamino)methyl]-1,3-dihydroindene-5-carbonitrile?
(2R,3S)-2-methyl-3-phenyl-2-[(1,3-thiazol-2-ylamino)methyl]-1,3-dihydroindene-5-carbonitrile has a molecular weight of 345.47 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-3-phenyl-2-[(1,3-thiazol-2-ylamino)methyl]-1,3-dihydroindene-5-carbonitrile is sourced from PubChem (CID 143493993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).