2-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzoxazole

C29H16N2OS — CID 118503160

IUPAC2-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzoxazole
SMILESc1ccc2oc(-n3c4ccccc4c4c5sc6ccccc6c5c5ccccc5c43)nc2c1
InChIInChI=1S/C29H16N2OS/c1-2-10-18-17(9-1)25-20-12-4-8-16-24(20)33-28(25)26-19-11-3-6-14-22(19)31(27(18)26)29-30-21-13-5-7-15-23(21)32-29/h1-16H
InChIKeyVJSVDGUSHMSAGA-UHFFFAOYSA-N
MW440.53 g/mol
LogP8.45
Rot. Bonds1

About 2-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzoxazole

2-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzoxazole (PubChem CID 118503160) has the molecular formula C29H16N2OS and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzoxazole
PubChem CID118503160
Molecular FormulaC29H16N2OS
Molecular Weight440.53 g/mol
Exact Mass440.10
IUPAC Name2-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzoxazole
SMILESc1ccc2oc(-n3c4ccccc4c4c5sc6ccccc6c5c5ccccc5c43)nc2c1
InChIInChI=1S/C29H16N2OS/c1-2-10-18-17(9-1)25-20-12-4-8-16-24(20)33-28(25)26-19-11-3-6-14-22(19)31(27(18)26)29-30-21-13-5-7-15-23(21)32-29/h1-16H
InChIKeyVJSVDGUSHMSAGA-UHFFFAOYSA-N
XLogP8.45
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzoxazole?
The IUPAC name of 2-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzoxazole (CID 118503160) is 2-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzoxazole is c1ccc2oc(-n3c4ccccc4c4c5sc6ccccc6c5c5ccccc5c43)nc2c1.
What is the InChIKey of 2-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzoxazole?
The InChIKey is VJSVDGUSHMSAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N2OS/c1-2-10-18-17(9-1)25-20-12-4-8-16-24(20)33-28(25)26-19-11-3-6-14-22(19)31(27(18)26)29-30-21-13-5-7-15-23(21)32-29/h1-16H.
What are the key properties of 2-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzoxazole?
2-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzoxazole has a molecular weight of 440.53 g/mol, XLogP of 8.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzoxazole is sourced from PubChem (CID 118503160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).