2-(22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole

C32H16N4S — CID 90249785

IUPAC2-(22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole
SMILESc1ccc(-n2c3ccc4ccc5c6c4c3c3c4c(ccc32)ccc(c46)n5-c2nc3ccccc3s2)nc1
InChIInChI=1S/C32H16N4S/c1-2-6-24-19(5-1)34-32(37-24)36-22-14-10-17-8-12-20-28-26(17)30(22)31-23(36)15-11-18-9-13-21(29(28)27(18)31)35(20)25-7-3-4-16-33-25/h1-16H
InChIKeyCWGQZEZAPZALIS-UHFFFAOYSA-N
MW488.58 g/mol
LogP8.51
Rot. Bonds2

About 2-(22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole

2-(22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole (PubChem CID 90249785) has the molecular formula C32H16N4S and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-(22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole
PubChem CID90249785
Molecular FormulaC32H16N4S
Molecular Weight488.58 g/mol
Exact Mass488.11
IUPAC Name2-(22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole
SMILESc1ccc(-n2c3ccc4ccc5c6c4c3c3c4c(ccc32)ccc(c46)n5-c2nc3ccccc3s2)nc1
InChIInChI=1S/C32H16N4S/c1-2-6-24-19(5-1)34-32(37-24)36-22-14-10-17-8-12-20-28-26(17)30(22)31-23(36)15-11-18-9-13-21(29(28)27(18)31)35(20)25-7-3-4-16-33-25/h1-16H
InChIKeyCWGQZEZAPZALIS-UHFFFAOYSA-N
XLogP8.51
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole?
The IUPAC name of 2-(22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole (CID 90249785) is 2-(22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole is c1ccc(-n2c3ccc4ccc5c6c4c3c3c4c(ccc32)ccc(c46)n5-c2nc3ccccc3s2)nc1.
What is the InChIKey of 2-(22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole?
The InChIKey is CWGQZEZAPZALIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N4S/c1-2-6-24-19(5-1)34-32(37-24)36-22-14-10-17-8-12-20-28-26(17)30(22)31-23(36)15-11-18-9-13-21(29(28)27(18)31)35(20)25-7-3-4-16-33-25/h1-16H.
What are the key properties of 2-(22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole?
2-(22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole has a molecular weight of 488.58 g/mol, XLogP of 8.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole is sourced from PubChem (CID 90249785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).