2-(1,3-benzothiazol-2-ylsulfanyl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone

C29H31N3OS2 — CID 11837058

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCCC31
InChIInChI=1S/C29H31N3OS2/c33-27(18-34-29-30-23-10-4-5-12-26(23)35-29)31-15-16-32-24-14-13-20(19-7-2-1-3-8-19)17-22(24)21-9-6-11-25(31)28(21)32/h4-5,10,12-14,17,19,25H,1-3,6-9,11,15-16,18H2
InChIKeySFXWZDKVYHJARF-UHFFFAOYSA-N
MW501.72 g/mol
LogP7.31
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone (PubChem CID 11837058) has the molecular formula C29H31N3OS2 and a molecular weight of 501.72 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone
PubChem CID11837058
Molecular FormulaC29H31N3OS2
Molecular Weight501.72 g/mol
Exact Mass501.19
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCCC31
InChIInChI=1S/C29H31N3OS2/c33-27(18-34-29-30-23-10-4-5-12-26(23)35-29)31-15-16-32-24-14-13-20(19-7-2-1-3-8-19)17-22(24)21-9-6-11-25(31)28(21)32/h4-5,10,12-14,17,19,25H,1-3,6-9,11,15-16,18H2
InChIKeySFXWZDKVYHJARF-UHFFFAOYSA-N
XLogP7.31
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.72
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone (CID 11837058) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone is O=C(CSc1nc2ccccc2s1)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCCC31.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone?
The InChIKey is SFXWZDKVYHJARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3OS2/c33-27(18-34-29-30-23-10-4-5-12-26(23)35-29)31-15-16-32-24-14-13-20(19-7-2-1-3-8-19)17-22(24)21-9-6-11-25(31)28(21)32/h4-5,10,12-14,17,19,25H,1-3,6-9,11,15-16,18H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone has a molecular weight of 501.72 g/mol, XLogP of 7.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone is sourced from PubChem (CID 11837058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).