3-(1,3-benzothiazol-6-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C28H34FN5O2S — CID 91970793

IUPAC3-(1,3-benzothiazol-6-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1CCC[C@@H](NC(=O)C2CCC3NNC(c4ccc5ncsc5c4)C3C2)C1
InChIInChI=1S/C28H34FN5O2S/c1-36-25-6-2-5-22(29)21(25)15-34-11-3-4-19(14-34)31-28(35)18-8-9-23-20(12-18)27(33-32-23)17-7-10-24-26(13-17)37-16-30-24/h2,5-7,10,13,16,18-20,23,27,32-33H,3-4,8-9,11-12,14-15H2,1H3,(H,31,35)/t18?,19-,20?,23?,27?/m1/s1
InChIKeyWYZNOKKXCDKTLW-JLUCHCRZSA-N
MW523.68 g/mol
LogP4.16
Rot. Bonds6

About 3-(1,3-benzothiazol-6-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

3-(1,3-benzothiazol-6-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970793) has the molecular formula C28H34FN5O2S and a molecular weight of 523.68 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-6-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970793
Molecular FormulaC28H34FN5O2S
Molecular Weight523.68 g/mol
Exact Mass523.24
IUPAC Name3-(1,3-benzothiazol-6-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1CCC[C@@H](NC(=O)C2CCC3NNC(c4ccc5ncsc5c4)C3C2)C1
InChIInChI=1S/C28H34FN5O2S/c1-36-25-6-2-5-22(29)21(25)15-34-11-3-4-19(14-34)31-28(35)18-8-9-23-20(12-18)27(33-32-23)17-7-10-24-26(13-17)37-16-30-24/h2,5-7,10,13,16,18-20,23,27,32-33H,3-4,8-9,11-12,14-15H2,1H3,(H,31,35)/t18?,19-,20?,23?,27?/m1/s1
InChIKeyWYZNOKKXCDKTLW-JLUCHCRZSA-N
XLogP4.16
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-6-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzothiazol-6-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970793) is 3-(1,3-benzothiazol-6-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-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-6-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzothiazol-6-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1CCC[C@@H](NC(=O)C2CCC3NNC(c4ccc5ncsc5c4)C3C2)C1.
What is the InChIKey of 3-(1,3-benzothiazol-6-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is WYZNOKKXCDKTLW-JLUCHCRZSA-N. The full InChI is InChI=1S/C28H34FN5O2S/c1-36-25-6-2-5-22(29)21(25)15-34-11-3-4-19(14-34)31-28(35)18-8-9-23-20(12-18)27(33-32-23)17-7-10-24-26(13-17)37-16-30-24/h2,5-7,10,13,16,18-20,23,27,32-33H,3-4,8-9,11-12,14-15H2,1H3,(H,31,35)/t18?,19-,20?,23?,27?/m1/s1.
What are the key properties of 3-(1,3-benzothiazol-6-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
3-(1,3-benzothiazol-6-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 523.68 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-6-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).