2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-1,3-benzothiazol-6-yl)methanone

C20H19N3OS — CID 76744261

IUPAC2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-1,3-benzothiazol-6-yl)methanone
SMILESNc1nc2ccc(C(=O)N3CCCC4c5ccccc5CC43)cc2s1
InChIInChI=1S/C20H19N3OS/c21-20-22-16-8-7-13(11-18(16)25-20)19(24)23-9-3-6-15-14-5-2-1-4-12(14)10-17(15)23/h1-2,4-5,7-8,11,15,17H,3,6,9-10H2,(H2,21,22)
InChIKeyLHTMBWOHTNBLDC-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.82
Rot. Bonds1

About 2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-1,3-benzothiazol-6-yl)methanone

2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-1,3-benzothiazol-6-yl)methanone (PubChem CID 76744261) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-1,3-benzothiazol-6-yl)methanone.

Molecular Properties

Compound Name2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-1,3-benzothiazol-6-yl)methanone
PubChem CID76744261
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-1,3-benzothiazol-6-yl)methanone
SMILESNc1nc2ccc(C(=O)N3CCCC4c5ccccc5CC43)cc2s1
InChIInChI=1S/C20H19N3OS/c21-20-22-16-8-7-13(11-18(16)25-20)19(24)23-9-3-6-15-14-5-2-1-4-12(14)10-17(15)23/h1-2,4-5,7-8,11,15,17H,3,6,9-10H2,(H2,21,22)
InChIKeyLHTMBWOHTNBLDC-UHFFFAOYSA-N
XLogP3.82
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-1,3-benzothiazol-6-yl)methanone?
The IUPAC name of 2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-1,3-benzothiazol-6-yl)methanone (CID 76744261) is 2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-1,3-benzothiazol-6-yl)methanone.
What is the SMILES notation for 2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-1,3-benzothiazol-6-yl)methanone?
The canonical SMILES for 2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-1,3-benzothiazol-6-yl)methanone is Nc1nc2ccc(C(=O)N3CCCC4c5ccccc5CC43)cc2s1.
What is the InChIKey of 2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-1,3-benzothiazol-6-yl)methanone?
The InChIKey is LHTMBWOHTNBLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c21-20-22-16-8-7-13(11-18(16)25-20)19(24)23-9-3-6-15-14-5-2-1-4-12(14)10-17(15)23/h1-2,4-5,7-8,11,15,17H,3,6,9-10H2,(H2,21,22).
What are the key properties of 2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-1,3-benzothiazol-6-yl)methanone?
2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-1,3-benzothiazol-6-yl)methanone has a molecular weight of 349.46 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-1,3-benzothiazol-6-yl)methanone is sourced from PubChem (CID 76744261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).