4-cyano-N,N,5-trimethyl-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-2-carboxamide

C23H25N5O2 — CID 68587463

IUPAC4-cyano-N,N,5-trimethyl-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-2-carboxamide
SMILESCN[C@@H]1CCN(c2c(-c3ccccc3)c(C)c(C#N)c3nc(C(=O)N(C)C)oc23)C1
InChIInChI=1S/C23H25N5O2/c1-14-17(12-24)19-21(30-22(26-19)23(29)27(3)4)20(28-11-10-16(13-28)25-2)18(14)15-8-6-5-7-9-15/h5-9,16,25H,10-11,13H2,1-4H3/t16-/m1/s1
InChIKeyOSTGPSACXKFKMU-MRXNPFEDSA-N
MW403.49 g/mol
LogP3.17
Rot. Bonds4

About 4-cyano-N,N,5-trimethyl-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-2-carboxamide

4-cyano-N,N,5-trimethyl-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-2-carboxamide (PubChem CID 68587463) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 4-cyano-N,N,5-trimethyl-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N,N,5-trimethyl-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-2-carboxamide
PubChem CID68587463
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name4-cyano-N,N,5-trimethyl-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-2-carboxamide
SMILESCN[C@@H]1CCN(c2c(-c3ccccc3)c(C)c(C#N)c3nc(C(=O)N(C)C)oc23)C1
InChIInChI=1S/C23H25N5O2/c1-14-17(12-24)19-21(30-22(26-19)23(29)27(3)4)20(28-11-10-16(13-28)25-2)18(14)15-8-6-5-7-9-15/h5-9,16,25H,10-11,13H2,1-4H3/t16-/m1/s1
InChIKeyOSTGPSACXKFKMU-MRXNPFEDSA-N
XLogP3.17
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyano-N,N,5-trimethyl-7-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-thiophen-2-yl-1,3-benzoxazole-2-carboxamide
CID 68584952
4-cyano-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methoxy-N,5-dimethyl-6-phenyl-1,3-benzoxazole-2-carboxamide
CID 86630843
2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 52943291
[3-[4-cyano-2-(dimethylcarbamoyl)-5-methyl-6-phenyl-1,3-benzoxazol-7-yl]cyclopent-2-en-1-yl]-methylcarbamic acid
CID 68585250
3-[[4-cyano-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazol-2-yl]methylamino]propanoic acid
CID 90839350
7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-hydroxyethyl(methyl)amino]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 69195008
7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(furan-2-ylmethyl)-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584980
6-(3-aminophenyl)-2-cyclopropyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 51042118
2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-(3-hydroxyphenyl)-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 68999509
cyclopentene;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584519
2-(4-cyano-2-cyclopropyl-5-methyl-6-phenyl-1,3-benzoxazol-7-yl)acetic acid
CID 68585401
2-cyclopropyl-6-(2,3-difluorophenyl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 68585123

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N,N,5-trimethyl-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-2-carboxamide?
The IUPAC name of 4-cyano-N,N,5-trimethyl-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-2-carboxamide (CID 68587463) is 4-cyano-N,N,5-trimethyl-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-2-carboxamide.
What is the SMILES notation for 4-cyano-N,N,5-trimethyl-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-2-carboxamide?
The canonical SMILES for 4-cyano-N,N,5-trimethyl-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-2-carboxamide is CN[C@@H]1CCN(c2c(-c3ccccc3)c(C)c(C#N)c3nc(C(=O)N(C)C)oc23)C1.
What is the InChIKey of 4-cyano-N,N,5-trimethyl-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-2-carboxamide?
The InChIKey is OSTGPSACXKFKMU-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-14-17(12-24)19-21(30-22(26-19)23(29)27(3)4)20(28-11-10-16(13-28)25-2)18(14)15-8-6-5-7-9-15/h5-9,16,25H,10-11,13H2,1-4H3/t16-/m1/s1.
What are the key properties of 4-cyano-N,N,5-trimethyl-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-2-carboxamide?
4-cyano-N,N,5-trimethyl-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-2-carboxamide has a molecular weight of 403.49 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N,N,5-trimethyl-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 68587463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).