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

C28H35FN6O2S — CID 91970823

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](C)C[C@H](NC(=O)C2CCC3NNC(c4ccc5nsnc5c4)C3C2)C1
InChIInChI=1S/C28H35FN6O2S/c1-16-10-19(14-35(13-16)15-21-22(29)4-3-5-26(21)37-2)30-28(36)18-7-8-23-20(11-18)27(32-31-23)17-6-9-24-25(12-17)34-38-33-24/h3-6,9,12,16,18-20,23,27,31-32H,7-8,10-11,13-15H2,1-2H3,(H,30,36)/t16-,18?,19+,20?,23?,27?/m1/s1
InChIKeyZUHWVPLCBOSISF-DGXSJDDLSA-N
MW538.69 g/mol
LogP3.80
Rot. Bonds6

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

3-(2,1,3-benzothiadiazol-5-yl)-N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970823) has the molecular formula C28H35FN6O2S and a molecular weight of 538.69 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970823
Molecular FormulaC28H35FN6O2S
Molecular Weight538.69 g/mol
Exact Mass538.25
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](C)C[C@H](NC(=O)C2CCC3NNC(c4ccc5nsnc5c4)C3C2)C1
InChIInChI=1S/C28H35FN6O2S/c1-16-10-19(14-35(13-16)15-21-22(29)4-3-5-26(21)37-2)30-28(36)18-7-8-23-20(11-18)27(32-31-23)17-6-9-24-25(12-17)34-38-33-24/h3-6,9,12,16,18-20,23,27,31-32H,7-8,10-11,13-15H2,1-2H3,(H,30,36)/t16-,18?,19+,20?,23?,27?/m1/s1
InChIKeyZUHWVPLCBOSISF-DGXSJDDLSA-N
XLogP3.80
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(2,1,3-benzothiadiazol-5-yl)-N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-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-(2,1,3-benzothiadiazol-5-yl)-N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970823) is 3-(2,1,3-benzothiadiazol-5-yl)-N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@H](C)C[C@H](NC(=O)C2CCC3NNC(c4ccc5nsnc5c4)C3C2)C1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is ZUHWVPLCBOSISF-DGXSJDDLSA-N. The full InChI is InChI=1S/C28H35FN6O2S/c1-16-10-19(14-35(13-16)15-21-22(29)4-3-5-26(21)37-2)30-28(36)18-7-8-23-20(11-18)27(32-31-23)17-6-9-24-25(12-17)34-38-33-24/h3-6,9,12,16,18-20,23,27,31-32H,7-8,10-11,13-15H2,1-2H3,(H,30,36)/t16-,18?,19+,20?,23?,27?/m1/s1.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
3-(2,1,3-benzothiadiazol-5-yl)-N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 538.69 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-5-yl)-N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).