8-acetamido-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C25H27N5O3 — CID 118237409

IUPAC8-acetamido-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(-c3c(C)noc3C)cc2)c2cc(NC(C)=O)ccc2CC1C
InChIInChI=1S/C25H27N5O3/c1-14-12-20-10-11-21(27-17(4)31)13-22(20)24(28-30(14)25(32)26-5)19-8-6-18(7-9-19)23-15(2)29-33-16(23)3/h6-11,13-14H,12H2,1-5H3,(H,26,32)(H,27,31)
InChIKeyFZDGEDSQXRYERZ-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.26
Rot. Bonds3

About 8-acetamido-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

8-acetamido-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 118237409) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 8-acetamido-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name8-acetamido-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID118237409
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name8-acetamido-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(-c3c(C)noc3C)cc2)c2cc(NC(C)=O)ccc2CC1C
InChIInChI=1S/C25H27N5O3/c1-14-12-20-10-11-21(27-17(4)31)13-22(20)24(28-30(14)25(32)26-5)19-8-6-18(7-9-19)23-15(2)29-33-16(23)3/h6-11,13-14H,12H2,1-5H3,(H,26,32)(H,27,31)
InChIKeyFZDGEDSQXRYERZ-UHFFFAOYSA-N
XLogP4.26
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-acetamido-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 8-acetamido-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 118237409) is 8-acetamido-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 8-acetamido-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 8-acetamido-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(-c3c(C)noc3C)cc2)c2cc(NC(C)=O)ccc2CC1C.
What is the InChIKey of 8-acetamido-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is FZDGEDSQXRYERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-14-12-20-10-11-21(27-17(4)31)13-22(20)24(28-30(14)25(32)26-5)19-8-6-18(7-9-19)23-15(2)29-33-16(23)3/h6-11,13-14H,12H2,1-5H3,(H,26,32)(H,27,31).
What are the key properties of 8-acetamido-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
8-acetamido-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetamido-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 118237409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).