N-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-3-(dimethylamino)-N-methylpropanamide

C21H21FN4O2 — CID 68585971

IUPACN-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-3-(dimethylamino)-N-methylpropanamide
SMILESCc1c(-c2ccccc2)c(F)c2oc(N(C)C(=O)CCN(C)C)nc2c1C#N
InChIInChI=1S/C21H21FN4O2/c1-13-15(12-23)19-20(18(22)17(13)14-8-6-5-7-9-14)28-21(24-19)26(4)16(27)10-11-25(2)3/h5-9H,10-11H2,1-4H3
InChIKeyPTHARJYMRUCVRH-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.73
Rot. Bonds5

About N-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-3-(dimethylamino)-N-methylpropanamide

N-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-3-(dimethylamino)-N-methylpropanamide (PubChem CID 68585971) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is N-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-3-(dimethylamino)-N-methylpropanamide.

Molecular Properties

Compound NameN-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-3-(dimethylamino)-N-methylpropanamide
PubChem CID68585971
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC NameN-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-3-(dimethylamino)-N-methylpropanamide
SMILESCc1c(-c2ccccc2)c(F)c2oc(N(C)C(=O)CCN(C)C)nc2c1C#N
InChIInChI=1S/C21H21FN4O2/c1-13-15(12-23)19-20(18(22)17(13)14-8-6-5-7-9-14)28-21(24-19)26(4)16(27)10-11-25(2)3/h5-9H,10-11H2,1-4H3
InChIKeyPTHARJYMRUCVRH-UHFFFAOYSA-N
XLogP3.73
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-fluoro-5-methyl-2-(methylaminomethyl)-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584728
2-[[2-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-2-oxoethyl]amino]acetic acid
CID 68584701
2-cyclopentyl-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584553
7-fluoro-5-methyl-2-morpholin-4-yl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584434
ethyl 4-cyano-6-(3-cyanophenyl)-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate
CID 68585557
7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-hydroxyethyl(methyl)amino]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 69195008
2-(4-cyano-2-cyclopropyl-5-methyl-6-phenyl-1,3-benzoxazol-7-yl)acetic acid
CID 68585401
[3-[4-cyano-2-(dimethylcarbamoyl)-5-methyl-6-phenyl-1,3-benzoxazol-7-yl]cyclopent-2-en-1-yl]-methylcarbamic acid
CID 68585250
2-amino-4-fluoro-3-methoxy-6-methyl-5-phenylbenzonitrile
CID 86097441
2-[(1-acetylazetidin-3-yl)-methylamino]-6,7-difluoro-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 68585011
3-[[4-cyano-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazol-2-yl]methylamino]propanoic acid
CID 90839350
4-cyano-N,N,5-trimethyl-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-2-carboxamide
CID 68587463

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-3-(dimethylamino)-N-methylpropanamide?
The IUPAC name of N-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-3-(dimethylamino)-N-methylpropanamide (CID 68585971) is N-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-3-(dimethylamino)-N-methylpropanamide.
What is the SMILES notation for N-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-3-(dimethylamino)-N-methylpropanamide?
The canonical SMILES for N-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-3-(dimethylamino)-N-methylpropanamide is Cc1c(-c2ccccc2)c(F)c2oc(N(C)C(=O)CCN(C)C)nc2c1C#N.
What is the InChIKey of N-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-3-(dimethylamino)-N-methylpropanamide?
The InChIKey is PTHARJYMRUCVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-13-15(12-23)19-20(18(22)17(13)14-8-6-5-7-9-14)28-21(24-19)26(4)16(27)10-11-25(2)3/h5-9H,10-11H2,1-4H3.
What are the key properties of N-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-3-(dimethylamino)-N-methylpropanamide?
N-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-3-(dimethylamino)-N-methylpropanamide has a molecular weight of 380.42 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-3-(dimethylamino)-N-methylpropanamide is sourced from PubChem (CID 68585971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).