3-(1,3-benzothiazol-2-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C28H33F2N5OS — CID 91970912

IUPAC3-(1,3-benzothiazol-2-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCN1CC(Cc2c(F)cccc2F)CC(NC(=O)C2CCC3NNC(c4nc5ccccc5s4)C3C2)C1
InChIInChI=1S/C28H33F2N5OS/c1-35-14-16(12-19-21(29)5-4-6-22(19)30)11-18(15-35)31-27(36)17-9-10-23-20(13-17)26(34-33-23)28-32-24-7-2-3-8-25(24)37-28/h2-8,16-18,20,23,26,33-34H,9-15H2,1H3,(H,31,36)
InChIKeyDSRXVPDRMBUPHQ-UHFFFAOYSA-N
MW525.67 g/mol
LogP4.19
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

3-(1,3-benzothiazol-2-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970912) has the molecular formula C28H33F2N5OS and a molecular weight of 525.67 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970912
Molecular FormulaC28H33F2N5OS
Molecular Weight525.67 g/mol
Exact Mass525.24
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCN1CC(Cc2c(F)cccc2F)CC(NC(=O)C2CCC3NNC(c4nc5ccccc5s4)C3C2)C1
InChIInChI=1S/C28H33F2N5OS/c1-35-14-16(12-19-21(29)5-4-6-22(19)30)11-18(15-35)31-27(36)17-9-10-23-20(13-17)26(34-33-23)28-32-24-7-2-3-8-25(24)37-28/h2-8,16-18,20,23,26,33-34H,9-15H2,1H3,(H,31,36)
InChIKeyDSRXVPDRMBUPHQ-UHFFFAOYSA-N
XLogP4.19
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(1,3-benzothiazol-2-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970912) is 3-(1,3-benzothiazol-2-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is CN1CC(Cc2c(F)cccc2F)CC(NC(=O)C2CCC3NNC(c4nc5ccccc5s4)C3C2)C1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is DSRXVPDRMBUPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5OS/c1-35-14-16(12-19-21(29)5-4-6-22(19)30)11-18(15-35)31-27(36)17-9-10-23-20(13-17)26(34-33-23)28-32-24-7-2-3-8-25(24)37-28/h2-8,16-18,20,23,26,33-34H,9-15H2,1H3,(H,31,36).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
3-(1,3-benzothiazol-2-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 525.67 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).