2-cyclopropyl-7-[(1R,3S)-3-(dimethylamino)cyclopentyl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile

C25H27N3O — CID 68584988

IUPAC2-cyclopropyl-7-[(1R,3S)-3-(dimethylamino)cyclopentyl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
SMILESCc1c(-c2ccccc2)c([C@@H]2CC[C@H](N(C)C)C2)c2oc(C3CC3)nc2c1C#N
InChIInChI=1S/C25H27N3O/c1-15-20(14-26)23-24(29-25(27-23)17-9-10-17)22(18-11-12-19(13-18)28(2)3)21(15)16-7-5-4-6-8-16/h4-8,17-19H,9-13H2,1-3H3/t18-,19+/m1/s1
InChIKeyFZVXSMMZIKJLGU-MOPGFXCFSA-N
MW385.51 g/mol
LogP5.75
Rot. Bonds4

About 2-cyclopropyl-7-[(1R,3S)-3-(dimethylamino)cyclopentyl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile

2-cyclopropyl-7-[(1R,3S)-3-(dimethylamino)cyclopentyl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile (PubChem CID 68584988) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-cyclopropyl-7-[(1R,3S)-3-(dimethylamino)cyclopentyl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

Compound Name2-cyclopropyl-7-[(1R,3S)-3-(dimethylamino)cyclopentyl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
PubChem CID68584988
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name2-cyclopropyl-7-[(1R,3S)-3-(dimethylamino)cyclopentyl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
SMILESCc1c(-c2ccccc2)c([C@@H]2CC[C@H](N(C)C)C2)c2oc(C3CC3)nc2c1C#N
InChIInChI=1S/C25H27N3O/c1-15-20(14-26)23-24(29-25(27-23)17-9-10-17)22(18-11-12-19(13-18)28(2)3)21(15)16-7-5-4-6-8-16/h4-8,17-19H,9-13H2,1-3H3/t18-,19+/m1/s1
InChIKeyFZVXSMMZIKJLGU-MOPGFXCFSA-N
XLogP5.75
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 52943291
2-cyclopentyl-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584553
2-(4-cyano-2-cyclopropyl-5-methyl-6-phenyl-1,3-benzoxazol-7-yl)acetic acid
CID 68585401
6-(3-aminophenyl)-2-cyclopropyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 51042118
2-cyclopropyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-ethyl-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 68584869
4-cyano-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methoxy-N,5-dimethyl-6-phenyl-1,3-benzoxazole-2-carboxamide
CID 86630843
7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-hydroxyethyl(methyl)amino]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 69195008
[3-[4-cyano-2-(dimethylcarbamoyl)-5-methyl-6-phenyl-1,3-benzoxazol-7-yl]cyclopent-2-en-1-yl]-methylcarbamic acid
CID 68585250
7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(furan-2-ylmethyl)-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584980
4-cyano-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-6-carboxylic acid
CID 68587388
2-cyclopropyl-7-fluoro-5-methyl-6-prop-1-en-2-yl-1,3-benzoxazole-4-carbonitrile
CID 68584984
3-[[4-cyano-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazol-2-yl]methylamino]propanoic acid
CID 90839350

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-7-[(1R,3S)-3-(dimethylamino)cyclopentyl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?
The IUPAC name of 2-cyclopropyl-7-[(1R,3S)-3-(dimethylamino)cyclopentyl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile (CID 68584988) is 2-cyclopropyl-7-[(1R,3S)-3-(dimethylamino)cyclopentyl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile.
What is the SMILES notation for 2-cyclopropyl-7-[(1R,3S)-3-(dimethylamino)cyclopentyl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?
The canonical SMILES for 2-cyclopropyl-7-[(1R,3S)-3-(dimethylamino)cyclopentyl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile is Cc1c(-c2ccccc2)c([C@@H]2CC[C@H](N(C)C)C2)c2oc(C3CC3)nc2c1C#N.
What is the InChIKey of 2-cyclopropyl-7-[(1R,3S)-3-(dimethylamino)cyclopentyl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?
The InChIKey is FZVXSMMZIKJLGU-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H27N3O/c1-15-20(14-26)23-24(29-25(27-23)17-9-10-17)22(18-11-12-19(13-18)28(2)3)21(15)16-7-5-4-6-8-16/h4-8,17-19H,9-13H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of 2-cyclopropyl-7-[(1R,3S)-3-(dimethylamino)cyclopentyl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?
2-cyclopropyl-7-[(1R,3S)-3-(dimethylamino)cyclopentyl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile has a molecular weight of 385.51 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-7-[(1R,3S)-3-(dimethylamino)cyclopentyl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 68584988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).