3-(1,3-benzothiazol-6-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

C29H36FN5O2S — CID 91970816

IUPAC3-(1,3-benzothiazol-6-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(c4ccc5ncsc5c4)C3C2)C1
InChIInChI=1S/C29H36FN5O2S/c1-17-10-20(14-35(13-17)15-22-23(30)4-3-5-26(22)37-2)32-29(36)19-7-8-24-21(11-19)28(34-33-24)18-6-9-25-27(12-18)38-16-31-25/h3-6,9,12,16-17,19-21,24,28,33-34H,7-8,10-11,13-15H2,1-2H3,(H,32,36)/t17-,19?,20+,21?,24?,28?/m1/s1
InChIKeyCPPARUVEJCVTJE-HJHBXHSFSA-N
MW537.71 g/mol
LogP4.40
Rot. Bonds6

About 3-(1,3-benzothiazol-6-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-(1,3-benzothiazol-6-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 91970816) has the molecular formula C29H36FN5O2S and a molecular weight of 537.71 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-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-(1,3-benzothiazol-6-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 CID91970816
Molecular FormulaC29H36FN5O2S
Molecular Weight537.71 g/mol
Exact Mass537.26
IUPAC Name3-(1,3-benzothiazol-6-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(c4ccc5ncsc5c4)C3C2)C1
InChIInChI=1S/C29H36FN5O2S/c1-17-10-20(14-35(13-17)15-22-23(30)4-3-5-26(22)37-2)32-29(36)19-7-8-24-21(11-19)28(34-33-24)18-6-9-25-27(12-18)38-16-31-25/h3-6,9,12,16-17,19-21,24,28,33-34H,7-8,10-11,13-15H2,1-2H3,(H,32,36)/t17-,19?,20+,21?,24?,28?/m1/s1
InChIKeyCPPARUVEJCVTJE-HJHBXHSFSA-N
XLogP4.40
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.71
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(1,3-benzothiazol-6-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-(1,3-benzothiazol-6-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-(1,3-benzothiazol-6-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 91970816) is 3-(1,3-benzothiazol-6-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-(1,3-benzothiazol-6-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-(1,3-benzothiazol-6-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(c4ccc5ncsc5c4)C3C2)C1.
What is the InChIKey of 3-(1,3-benzothiazol-6-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 CPPARUVEJCVTJE-HJHBXHSFSA-N. The full InChI is InChI=1S/C29H36FN5O2S/c1-17-10-20(14-35(13-17)15-22-23(30)4-3-5-26(22)37-2)32-29(36)19-7-8-24-21(11-19)28(34-33-24)18-6-9-25-27(12-18)38-16-31-25/h3-6,9,12,16-17,19-21,24,28,33-34H,7-8,10-11,13-15H2,1-2H3,(H,32,36)/t17-,19?,20+,21?,24?,28?/m1/s1.
What are the key properties of 3-(1,3-benzothiazol-6-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-(1,3-benzothiazol-6-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 537.71 g/mol, XLogP of 4.40, 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-[(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 91970816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).