4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2-methylsulfanylethyl)benzamide

About 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2-methylsulfanylethyl)benzamide

4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2-methylsulfanylethyl)benzamide (PubChem CID 166695662) has the molecular formula C29H31Cl2N3O3S and a molecular weight of 572.56 g/mol. Its IUPAC name is 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2-methylsulfanylethyl)benzamide.

Molecular Properties

Compound Name	4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2-methylsulfanylethyl)benzamide
PubChem CID	166695662
Molecular Formula	C29H31Cl2N3O3S
Molecular Weight	572.56 g/mol
Exact Mass	571.15
IUPAC Name	4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2-methylsulfanylethyl)benzamide
SMILES	CSCCNC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1
InChI	InChI=1S/C29H31Cl2N3O3S/c1-38-12-11-32-29(35)18-7-9-20(10-8-18)34-15-19-13-21(34)14-25(19)36-16-22-27(33-37-28(22)17-5-6-17)26-23(30)3-2-4-24(26)31/h2-4,7-10,17,19,21,25H,5-6,11-16H2,1H3,(H,32,35)/t19-,21-,25+/m0/s1
InChIKey	ISUZJLNDVXYYJN-QYXIYQDXSA-N
XLogP	6.80
TPSA	67.60 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.56
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2-methylsulfanylethyl)benzamide?

The IUPAC name of 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2-methylsulfanylethyl)benzamide (CID 166695662) is 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2-methylsulfanylethyl)benzamide.

What is the SMILES notation for 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2-methylsulfanylethyl)benzamide?

The canonical SMILES for 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2-methylsulfanylethyl)benzamide is CSCCNC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1.

What is the InChIKey of 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2-methylsulfanylethyl)benzamide?

The InChIKey is ISUZJLNDVXYYJN-QYXIYQDXSA-N. The full InChI is InChI=1S/C29H31Cl2N3O3S/c1-38-12-11-32-29(35)18-7-9-20(10-8-18)34-15-19-13-21(34)14-25(19)36-16-22-27(33-37-28(22)17-5-6-17)26-23(30)3-2-4-24(26)31/h2-4,7-10,17,19,21,25H,5-6,11-16H2,1H3,(H,32,35)/t19-,21-,25+/m0/s1.

What are the key properties of 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2-methylsulfanylethyl)benzamide?

4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2-methylsulfanylethyl)benzamide has a molecular weight of 572.56 g/mol, XLogP of 6.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2-methylsulfanylethyl)benzamide is sourced from PubChem (CID 166695662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).