4-cyano-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methoxy-N,5-dimethyl-6-phenyl-1,3-benzoxazole-2-carboxamide

C24H27N5O3 — CID 86630843

IUPAC4-cyano-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methoxy-N,5-dimethyl-6-phenyl-1,3-benzoxazole-2-carboxamide
SMILESCON(C)C(=O)c1nc2c(C#N)c(C)c(-c3ccccc3)c(N3CC[C@H](N(C)C)C3)c2o1
InChIInChI=1S/C24H27N5O3/c1-15-18(13-25)20-22(32-23(26-20)24(30)28(4)31-5)21(19(15)16-9-7-6-8-10-16)29-12-11-17(14-29)27(2)3/h6-10,17H,11-12,14H2,1-5H3/t17-/m0/s1
InChIKeyOGNDBAFSFQZTJE-KRWDZBQOSA-N
MW433.51 g/mol
LogP3.45
Rot. Bonds5

About 4-cyano-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methoxy-N,5-dimethyl-6-phenyl-1,3-benzoxazole-2-carboxamide

4-cyano-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methoxy-N,5-dimethyl-6-phenyl-1,3-benzoxazole-2-carboxamide (PubChem CID 86630843) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-cyano-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methoxy-N,5-dimethyl-6-phenyl-1,3-benzoxazole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methoxy-N,5-dimethyl-6-phenyl-1,3-benzoxazole-2-carboxamide
PubChem CID86630843
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name4-cyano-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methoxy-N,5-dimethyl-6-phenyl-1,3-benzoxazole-2-carboxamide
SMILESCON(C)C(=O)c1nc2c(C#N)c(C)c(-c3ccccc3)c(N3CC[C@H](N(C)C)C3)c2o1
InChIInChI=1S/C24H27N5O3/c1-15-18(13-25)20-22(32-23(26-20)24(30)28(4)31-5)21(19(15)16-9-7-6-8-10-16)29-12-11-17(14-29)27(2)3/h6-10,17H,11-12,14H2,1-5H3/t17-/m0/s1
InChIKeyOGNDBAFSFQZTJE-KRWDZBQOSA-N
XLogP3.45
TPSA85.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-cyano-N,N,5-trimethyl-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-2-carboxamide
CID 68587463
2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 52943291
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-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-(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
4-cyano-N,N,5-trimethyl-7-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-thiophen-2-yl-1,3-benzoxazole-2-carboxamide
CID 68584952
[3-[4-cyano-2-(dimethylcarbamoyl)-5-methyl-6-phenyl-1,3-benzoxazol-7-yl]cyclopent-2-en-1-yl]-methylcarbamic acid
CID 68585250
2-cyclopropyl-6-(2,3-difluorophenyl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 68585123
2-amino-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methyl-3-nitro-5-phenylbenzonitrile
CID 86630875

Frequently Asked Questions

What is the IUPAC name of 4-cyano-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methoxy-N,5-dimethyl-6-phenyl-1,3-benzoxazole-2-carboxamide?
The IUPAC name of 4-cyano-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methoxy-N,5-dimethyl-6-phenyl-1,3-benzoxazole-2-carboxamide (CID 86630843) is 4-cyano-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methoxy-N,5-dimethyl-6-phenyl-1,3-benzoxazole-2-carboxamide.
What is the SMILES notation for 4-cyano-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methoxy-N,5-dimethyl-6-phenyl-1,3-benzoxazole-2-carboxamide?
The canonical SMILES for 4-cyano-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methoxy-N,5-dimethyl-6-phenyl-1,3-benzoxazole-2-carboxamide is CON(C)C(=O)c1nc2c(C#N)c(C)c(-c3ccccc3)c(N3CC[C@H](N(C)C)C3)c2o1.
What is the InChIKey of 4-cyano-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methoxy-N,5-dimethyl-6-phenyl-1,3-benzoxazole-2-carboxamide?
The InChIKey is OGNDBAFSFQZTJE-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-15-18(13-25)20-22(32-23(26-20)24(30)28(4)31-5)21(19(15)16-9-7-6-8-10-16)29-12-11-17(14-29)27(2)3/h6-10,17H,11-12,14H2,1-5H3/t17-/m0/s1.
What are the key properties of 4-cyano-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methoxy-N,5-dimethyl-6-phenyl-1,3-benzoxazole-2-carboxamide?
4-cyano-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methoxy-N,5-dimethyl-6-phenyl-1,3-benzoxazole-2-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methoxy-N,5-dimethyl-6-phenyl-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 86630843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).