N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2,3-dimethyl-4-oxo-5H-1,5-benzoxazepine-7-carboxamide

C23H17FN4O3S — CID 139430720

IUPACN-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2,3-dimethyl-4-oxo-5H-1,5-benzoxazepine-7-carboxamide
SMILESCC1=C(C)C(=O)Nc2cc(C(=O)NCc3cnc(-c4ccc(C#N)cc4F)s3)ccc2O1
InChIInChI=1S/C23H17FN4O3S/c1-12-13(2)31-20-6-4-15(8-19(20)28-21(12)29)22(30)26-10-16-11-27-23(32-16)17-5-3-14(9-25)7-18(17)24/h3-8,11H,10H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyLDGXJYRIRNBPBU-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.38
Rot. Bonds4

About N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2,3-dimethyl-4-oxo-5H-1,5-benzoxazepine-7-carboxamide

N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2,3-dimethyl-4-oxo-5H-1,5-benzoxazepine-7-carboxamide (PubChem CID 139430720) has the molecular formula C23H17FN4O3S and a molecular weight of 448.48 g/mol. Its IUPAC name is N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2,3-dimethyl-4-oxo-5H-1,5-benzoxazepine-7-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2,3-dimethyl-4-oxo-5H-1,5-benzoxazepine-7-carboxamide
PubChem CID139430720
Molecular FormulaC23H17FN4O3S
Molecular Weight448.48 g/mol
Exact Mass448.10
IUPAC NameN-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2,3-dimethyl-4-oxo-5H-1,5-benzoxazepine-7-carboxamide
SMILESCC1=C(C)C(=O)Nc2cc(C(=O)NCc3cnc(-c4ccc(C#N)cc4F)s3)ccc2O1
InChIInChI=1S/C23H17FN4O3S/c1-12-13(2)31-20-6-4-15(8-19(20)28-21(12)29)22(30)26-10-16-11-27-23(32-16)17-5-3-14(9-25)7-18(17)24/h3-8,11H,10H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyLDGXJYRIRNBPBU-UHFFFAOYSA-N
XLogP4.38
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719923
(6aR)-N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepine-3-carboxamide
CID 134357846
N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-4,10,10-trioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
CID 134358001
N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-4,10-dioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
CID 139430753
(6aR)-N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6,12,12-trioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepine-3-carboxamide
CID 142306350
(6aS)-N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6,12,12-trioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepine-3-carboxamide
CID 139430760
N-[[2-(2-chloro-4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139394132
N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-10-fluoro-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139394244
N-[[2-(3,5-difluoro-4-hydroxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 137170118
N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane
CID 145277615
N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-11-methyl-6-oxo-5H-benzo[b][1,4]benzodiazepine-3-carboxamide
CID 126719199
6-oxo-N-[[2-(2-oxo-1H-pyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 126719518

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2,3-dimethyl-4-oxo-5H-1,5-benzoxazepine-7-carboxamide?
The IUPAC name of N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2,3-dimethyl-4-oxo-5H-1,5-benzoxazepine-7-carboxamide (CID 139430720) is N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2,3-dimethyl-4-oxo-5H-1,5-benzoxazepine-7-carboxamide.
What is the SMILES notation for N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2,3-dimethyl-4-oxo-5H-1,5-benzoxazepine-7-carboxamide?
The canonical SMILES for N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2,3-dimethyl-4-oxo-5H-1,5-benzoxazepine-7-carboxamide is CC1=C(C)C(=O)Nc2cc(C(=O)NCc3cnc(-c4ccc(C#N)cc4F)s3)ccc2O1.
What is the InChIKey of N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2,3-dimethyl-4-oxo-5H-1,5-benzoxazepine-7-carboxamide?
The InChIKey is LDGXJYRIRNBPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O3S/c1-12-13(2)31-20-6-4-15(8-19(20)28-21(12)29)22(30)26-10-16-11-27-23(32-16)17-5-3-14(9-25)7-18(17)24/h3-8,11H,10H2,1-2H3,(H,26,30)(H,28,29).
What are the key properties of N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2,3-dimethyl-4-oxo-5H-1,5-benzoxazepine-7-carboxamide?
N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2,3-dimethyl-4-oxo-5H-1,5-benzoxazepine-7-carboxamide has a molecular weight of 448.48 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2,3-dimethyl-4-oxo-5H-1,5-benzoxazepine-7-carboxamide is sourced from PubChem (CID 139430720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).