20-(1,3-benzothiazol-2-yloxy)-3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one

C31H23N3O3S — CID 24963461

IUPAC20-(1,3-benzothiazol-2-yloxy)-3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one
SMILESO=C1NCc2c1c1c(c3c2c2ccccc2n3CCO)CCc2cc(Oc3nc4ccccc4s3)ccc2-1
InChIInChI=1S/C31H23N3O3S/c35-14-13-34-24-7-3-1-5-20(24)27-22-16-32-30(36)28(22)26-19-12-10-18(15-17(19)9-11-21(26)29(27)34)37-31-33-23-6-2-4-8-25(23)38-31/h1-8,10,12,15,35H,9,11,13-14,16H2,(H,32,36)
InChIKeyGGPYRNCCKWNBAQ-UHFFFAOYSA-N
MW517.61 g/mol
LogP6.20
Rot. Bonds4

About 20-(1,3-benzothiazol-2-yloxy)-3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one

20-(1,3-benzothiazol-2-yloxy)-3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one (PubChem CID 24963461) has the molecular formula C31H23N3O3S and a molecular weight of 517.61 g/mol. Its IUPAC name is 20-(1,3-benzothiazol-2-yloxy)-3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one.

Molecular Properties

Compound Name20-(1,3-benzothiazol-2-yloxy)-3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one
PubChem CID24963461
Molecular FormulaC31H23N3O3S
Molecular Weight517.61 g/mol
Exact Mass517.15
IUPAC Name20-(1,3-benzothiazol-2-yloxy)-3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one
SMILESO=C1NCc2c1c1c(c3c2c2ccccc2n3CCO)CCc2cc(Oc3nc4ccccc4s3)ccc2-1
InChIInChI=1S/C31H23N3O3S/c35-14-13-34-24-7-3-1-5-20(24)27-22-16-32-30(36)28(22)26-19-12-10-18(15-17(19)9-11-21(26)29(27)34)37-31-33-23-6-2-4-8-25(23)38-31/h1-8,10,12,15,35H,9,11,13-14,16H2,(H,32,36)
InChIKeyGGPYRNCCKWNBAQ-UHFFFAOYSA-N
XLogP6.20
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 20-(1,3-benzothiazol-2-yloxy)-3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-(1,3-benzothiazol-2-yloxy)-3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one?
The IUPAC name of 20-(1,3-benzothiazol-2-yloxy)-3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one (CID 24963461) is 20-(1,3-benzothiazol-2-yloxy)-3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one.
What is the SMILES notation for 20-(1,3-benzothiazol-2-yloxy)-3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one?
The canonical SMILES for 20-(1,3-benzothiazol-2-yloxy)-3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one is O=C1NCc2c1c1c(c3c2c2ccccc2n3CCO)CCc2cc(Oc3nc4ccccc4s3)ccc2-1.
What is the InChIKey of 20-(1,3-benzothiazol-2-yloxy)-3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one?
The InChIKey is GGPYRNCCKWNBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O3S/c35-14-13-34-24-7-3-1-5-20(24)27-22-16-32-30(36)28(22)26-19-12-10-18(15-17(19)9-11-21(26)29(27)34)37-31-33-23-6-2-4-8-25(23)38-31/h1-8,10,12,15,35H,9,11,13-14,16H2,(H,32,36).
What are the key properties of 20-(1,3-benzothiazol-2-yloxy)-3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one?
20-(1,3-benzothiazol-2-yloxy)-3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one has a molecular weight of 517.61 g/mol, XLogP of 6.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(1,3-benzothiazol-2-yloxy)-3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one is sourced from PubChem (CID 24963461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).