1H-azepine;[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone

C32H27N3O2S — CID 174511581

IUPAC1H-azepine;[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
SMILESC1=CC=CNC=C1.Cc1nc(-c2cc(C(=O)C3C=c4c(ccc5c4=CCc4ccccc4-5)CC3)no2)cs1
InChIInChI=1S/C26H20N2O2S.C6H7N/c1-15-27-24(14-31-15)25-13-23(28-30-25)26(29)18-7-6-17-9-10-20-19-5-3-2-4-16(19)8-11-21(20)22(17)12-18;1-2-4-6-7-5-3-1/h2-5,9-14,18H,6-8H2,1H3;1-7H
InChIKeyUEYBSMZHGMWXTE-UHFFFAOYSA-N
MW517.65 g/mol
LogP5.51
Rot. Bonds3

About 1H-azepine;[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone

1H-azepine;[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone (PubChem CID 174511581) has the molecular formula C32H27N3O2S and a molecular weight of 517.65 g/mol. Its IUPAC name is 1H-azepine;[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone.

Molecular Properties

Compound Name1H-azepine;[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
PubChem CID174511581
Molecular FormulaC32H27N3O2S
Molecular Weight517.65 g/mol
Exact Mass517.18
IUPAC Name1H-azepine;[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
SMILESC1=CC=CNC=C1.Cc1nc(-c2cc(C(=O)C3C=c4c(ccc5c4=CCc4ccccc4-5)CC3)no2)cs1
InChIInChI=1S/C26H20N2O2S.C6H7N/c1-15-27-24(14-31-15)25-13-23(28-30-25)26(29)18-7-6-17-9-10-20-19-5-3-2-4-16(19)8-11-21(20)22(17)12-18;1-2-4-6-7-5-3-1/h2-5,9-14,18H,6-8H2,1H3;1-7H
InChIKeyUEYBSMZHGMWXTE-UHFFFAOYSA-N
XLogP5.51
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1H-azepine;[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The IUPAC name of 1H-azepine;[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone (CID 174511581) is 1H-azepine;[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone.
What is the SMILES notation for 1H-azepine;[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The canonical SMILES for 1H-azepine;[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone is C1=CC=CNC=C1.Cc1nc(-c2cc(C(=O)C3C=c4c(ccc5c4=CCc4ccccc4-5)CC3)no2)cs1.
What is the InChIKey of 1H-azepine;[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The InChIKey is UEYBSMZHGMWXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O2S.C6H7N/c1-15-27-24(14-31-15)25-13-23(28-30-25)26(29)18-7-6-17-9-10-20-19-5-3-2-4-16(19)8-11-21(20)22(17)12-18;1-2-4-6-7-5-3-1/h2-5,9-14,18H,6-8H2,1H3;1-7H.
What are the key properties of 1H-azepine;[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
1H-azepine;[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone has a molecular weight of 517.65 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone is sourced from PubChem (CID 174511581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).