2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole

C25H14N2OS — CID 118503054

IUPAC2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole
SMILESc1ccc2oc(-n3c4ccccc4c4c5c(ccc43)sc3ccccc35)nc2c1
InChIInChI=1S/C25H14N2OS/c1-4-10-18-15(7-1)23-19(27(18)25-26-17-9-3-5-11-20(17)28-25)13-14-22-24(23)16-8-2-6-12-21(16)29-22/h1-14H
InChIKeyQCMWOBXQGFRERC-UHFFFAOYSA-N
MW390.47 g/mol
LogP7.29
Rot. Bonds1

About 2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole

2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole (PubChem CID 118503054) has the molecular formula C25H14N2OS and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole
PubChem CID118503054
Molecular FormulaC25H14N2OS
Molecular Weight390.47 g/mol
Exact Mass390.08
IUPAC Name2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole
SMILESc1ccc2oc(-n3c4ccccc4c4c5c(ccc43)sc3ccccc35)nc2c1
InChIInChI=1S/C25H14N2OS/c1-4-10-18-15(7-1)23-19(27(18)25-26-17-9-3-5-11-20(17)28-25)13-14-22-24(23)16-8-2-6-12-21(16)29-22/h1-14H
InChIKeyQCMWOBXQGFRERC-UHFFFAOYSA-N
XLogP7.29
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.47
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole?
The IUPAC name of 2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole (CID 118503054) is 2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole is c1ccc2oc(-n3c4ccccc4c4c5c(ccc43)sc3ccccc35)nc2c1.
What is the InChIKey of 2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole?
The InChIKey is QCMWOBXQGFRERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14N2OS/c1-4-10-18-15(7-1)23-19(27(18)25-26-17-9-3-5-11-20(17)28-25)13-14-22-24(23)16-8-2-6-12-21(16)29-22/h1-14H.
What are the key properties of 2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole?
2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole has a molecular weight of 390.47 g/mol, XLogP of 7.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole is sourced from PubChem (CID 118503054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).