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

C28H25F2N5OS — CID 70652309

IUPAC3-(1,3-benzothiazol-6-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1H-indazole-5-carboxamide
SMILESCN1CC(Cc2c(F)cccc2F)CC(NC(=O)c2ccc3[nH]nc(-c4ccc5ncsc5c4)c3c2)C1
InChIInChI=1S/C28H25F2N5OS/c1-35-13-16(10-20-22(29)3-2-4-23(20)30)9-19(14-35)32-28(36)18-6-7-24-21(11-18)27(34-33-24)17-5-8-25-26(12-17)37-15-31-25/h2-8,11-12,15-16,19H,9-10,13-14H2,1H3,(H,32,36)(H,33,34)
InChIKeyJIPBJMCBJJQEKV-UHFFFAOYSA-N
MW517.61 g/mol
LogP5.41
Rot. Bonds5

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

3-(1,3-benzothiazol-6-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1H-indazole-5-carboxamide (PubChem CID 70652309) has the molecular formula C28H25F2N5OS and a molecular weight of 517.61 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-6-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1H-indazole-5-carboxamide
PubChem CID70652309
Molecular FormulaC28H25F2N5OS
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC Name3-(1,3-benzothiazol-6-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1H-indazole-5-carboxamide
SMILESCN1CC(Cc2c(F)cccc2F)CC(NC(=O)c2ccc3[nH]nc(-c4ccc5ncsc5c4)c3c2)C1
InChIInChI=1S/C28H25F2N5OS/c1-35-13-16(10-20-22(29)3-2-4-23(20)30)9-19(14-35)32-28(36)18-6-7-24-21(11-18)27(34-33-24)17-5-8-25-26(12-17)37-15-31-25/h2-8,11-12,15-16,19H,9-10,13-14H2,1H3,(H,32,36)(H,33,34)
InChIKeyJIPBJMCBJJQEKV-UHFFFAOYSA-N
XLogP5.41
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-6-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1H-indazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzothiazol-6-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1H-indazole-5-carboxamide (CID 70652309) is 3-(1,3-benzothiazol-6-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzothiazol-6-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1H-indazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzothiazol-6-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1H-indazole-5-carboxamide is CN1CC(Cc2c(F)cccc2F)CC(NC(=O)c2ccc3[nH]nc(-c4ccc5ncsc5c4)c3c2)C1.
What is the InChIKey of 3-(1,3-benzothiazol-6-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1H-indazole-5-carboxamide?
The InChIKey is JIPBJMCBJJQEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5OS/c1-35-13-16(10-20-22(29)3-2-4-23(20)30)9-19(14-35)32-28(36)18-6-7-24-21(11-18)27(34-33-24)17-5-8-25-26(12-17)37-15-31-25/h2-8,11-12,15-16,19H,9-10,13-14H2,1H3,(H,32,36)(H,33,34).
What are the key properties of 3-(1,3-benzothiazol-6-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1H-indazole-5-carboxamide?
3-(1,3-benzothiazol-6-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1H-indazole-5-carboxamide has a molecular weight of 517.61 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-6-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 70652309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).