3-(1,3-benzothiazol-2-yl)-N-[(3R,5S)-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 91970827

IUPAC3-(1,3-benzothiazol-2-yl)-N-[(3R,5S)-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(c4nc5ccccc5s4)C3C2)C1
InChIInChI=1S/C29H36FN5O2S/c1-17-12-19(15-35(14-17)16-21-22(30)6-5-8-25(21)37-2)31-28(36)18-10-11-23-20(13-18)27(34-33-23)29-32-24-7-3-4-9-26(24)38-29/h3-9,17-20,23,27,33-34H,10-16H2,1-2H3,(H,31,36)/t17-,18?,19+,20?,23?,27?/m0/s1
InChIKeyBCYDHEPEYDNEOV-FAQYCDEFSA-N
MW537.71 g/mol
LogP4.40
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-N-[(3R,5S)-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-2-yl)-N-[(3R,5S)-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 91970827) has the molecular formula C29H36FN5O2S and a molecular weight of 537.71 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[(3R,5S)-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-2-yl)-N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970827
Molecular FormulaC29H36FN5O2S
Molecular Weight537.71 g/mol
Exact Mass537.26
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[(3R,5S)-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(c4nc5ccccc5s4)C3C2)C1
InChIInChI=1S/C29H36FN5O2S/c1-17-12-19(15-35(14-17)16-21-22(30)6-5-8-25(21)37-2)31-28(36)18-10-11-23-20(13-18)27(34-33-23)29-32-24-7-3-4-9-26(24)38-29/h3-9,17-20,23,27,33-34H,10-16H2,1-2H3,(H,31,36)/t17-,18?,19+,20?,23?,27?/m0/s1
InChIKeyBCYDHEPEYDNEOV-FAQYCDEFSA-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-2-yl)-N-[(3R,5S)-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-2-yl)-N-[(3R,5S)-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-2-yl)-N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970827) is 3-(1,3-benzothiazol-2-yl)-N-[(3R,5S)-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-2-yl)-N-[(3R,5S)-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-2-yl)-N-[(3R,5S)-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(c4nc5ccccc5s4)C3C2)C1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[(3R,5S)-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 BCYDHEPEYDNEOV-FAQYCDEFSA-N. The full InChI is InChI=1S/C29H36FN5O2S/c1-17-12-19(15-35(14-17)16-21-22(30)6-5-8-25(21)37-2)31-28(36)18-10-11-23-20(13-18)27(34-33-23)29-32-24-7-3-4-9-26(24)38-29/h3-9,17-20,23,27,33-34H,10-16H2,1-2H3,(H,31,36)/t17-,18?,19+,20?,23?,27?/m0/s1.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[(3R,5S)-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-2-yl)-N-[(3R,5S)-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-2-yl)-N-[(3R,5S)-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 91970827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).