6-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzoxazole

C29H16N2OS — CID 118503166

IUPAC6-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzoxazole
SMILESc1ccc2c(c1)sc1c2c2ccccc2c2c3ccccc3n(-c3ccc4ncoc4c3)c12
InChIInChI=1S/C29H16N2OS/c1-2-8-19-18(7-1)26-20-9-3-5-11-23(20)31(17-13-14-22-24(15-17)32-16-30-22)28(26)29-27(19)21-10-4-6-12-25(21)33-29/h1-16H
InChIKeyCMVBVTQWWMSYEC-UHFFFAOYSA-N
MW440.53 g/mol
LogP8.45
Rot. Bonds1

About 6-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzoxazole

6-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzoxazole (PubChem CID 118503166) has the molecular formula C29H16N2OS and a molecular weight of 440.53 g/mol. Its IUPAC name is 6-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzoxazole
PubChem CID118503166
Molecular FormulaC29H16N2OS
Molecular Weight440.53 g/mol
Exact Mass440.10
IUPAC Name6-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzoxazole
SMILESc1ccc2c(c1)sc1c2c2ccccc2c2c3ccccc3n(-c3ccc4ncoc4c3)c12
InChIInChI=1S/C29H16N2OS/c1-2-8-19-18(7-1)26-20-9-3-5-11-23(20)31(17-13-14-22-24(15-17)32-16-30-22)28(26)29-27(19)21-10-4-6-12-25(21)33-29/h1-16H
InChIKeyCMVBVTQWWMSYEC-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 6-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzoxazole?
The IUPAC name of 6-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzoxazole (CID 118503166) is 6-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzoxazole.
What is the SMILES notation for 6-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzoxazole?
The canonical SMILES for 6-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzoxazole is c1ccc2c(c1)sc1c2c2ccccc2c2c3ccccc3n(-c3ccc4ncoc4c3)c12.
What is the InChIKey of 6-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzoxazole?
The InChIKey is CMVBVTQWWMSYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N2OS/c1-2-8-19-18(7-1)26-20-9-3-5-11-23(20)31(17-13-14-22-24(15-17)32-16-30-22)28(26)29-27(19)21-10-4-6-12-25(21)33-29/h1-16H.
What are the key properties of 6-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzoxazole?
6-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-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 6-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzoxazole is sourced from PubChem (CID 118503166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).