3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide

C23H21N5O2S — CID 108756489

IUPAC3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide
SMILESCCSc1n[nH]c(NC(=O)c2cccc(N3COc4ccc5ccccc5c4C3)c2)n1
InChIInChI=1S/C23H21N5O2S/c1-2-31-23-25-22(26-27-23)24-21(29)16-7-5-8-17(12-16)28-13-19-18-9-4-3-6-15(18)10-11-20(19)30-14-28/h3-12H,2,13-14H2,1H3,(H2,24,25,26,27,29)
InChIKeyIHLTZVARXJPQPM-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.68
Rot. Bonds5

About 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide

3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide (PubChem CID 108756489) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide.

Molecular Properties

Compound Name3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide
PubChem CID108756489
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide
SMILESCCSc1n[nH]c(NC(=O)c2cccc(N3COc4ccc5ccccc5c4C3)c2)n1
InChIInChI=1S/C23H21N5O2S/c1-2-31-23-25-22(26-27-23)24-21(29)16-7-5-8-17(12-16)28-13-19-18-9-4-3-6-15(18)10-11-20(19)30-14-28/h3-12H,2,13-14H2,1H3,(H2,24,25,26,27,29)
InChIKeyIHLTZVARXJPQPM-UHFFFAOYSA-N
XLogP4.68
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide?
The IUPAC name of 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide (CID 108756489) is 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide.
What is the SMILES notation for 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide?
The canonical SMILES for 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide is CCSc1n[nH]c(NC(=O)c2cccc(N3COc4ccc5ccccc5c4C3)c2)n1.
What is the InChIKey of 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is IHLTZVARXJPQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-2-31-23-25-22(26-27-23)24-21(29)16-7-5-8-17(12-16)28-13-19-18-9-4-3-6-15(18)10-11-20(19)30-14-28/h3-12H,2,13-14H2,1H3,(H2,24,25,26,27,29).
What are the key properties of 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide?
3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide has a molecular weight of 431.52 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 108756489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).