3-(1,3-benzothiazol-2-yl)-N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1H-indazole-5-carboxamide

C29H28FN5O2S — CID 56591267

IUPAC3-(1,3-benzothiazol-2-yl)-N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@@H](C)C[C@@H](NC(=O)c2ccc3[nH]nc(-c4nc5ccccc5s4)c3c2)C1
InChIInChI=1S/C29H28FN5O2S/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/h3-11,13,17,19H,12,14-16H2,1-2H3,(H,31,36)(H,33,34)/t17-,19+/m0/s1
InChIKeyMWNALDOEJJOWMF-PKOBYXMFSA-N
MW529.64 g/mol
LogP5.63
Rot. Bonds6

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

3-(1,3-benzothiazol-2-yl)-N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1H-indazole-5-carboxamide (PubChem CID 56591267) has the molecular formula C29H28FN5O2S and a molecular weight of 529.64 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]-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]-1H-indazole-5-carboxamide
PubChem CID56591267
Molecular FormulaC29H28FN5O2S
Molecular Weight529.64 g/mol
Exact Mass529.19
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@@H](C)C[C@@H](NC(=O)c2ccc3[nH]nc(-c4nc5ccccc5s4)c3c2)C1
InChIInChI=1S/C29H28FN5O2S/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/h3-11,13,17,19H,12,14-16H2,1-2H3,(H,31,36)(H,33,34)/t17-,19+/m0/s1
InChIKeyMWNALDOEJJOWMF-PKOBYXMFSA-N
XLogP5.63
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-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]-1H-indazole-5-carboxamide (CID 56591267) is 3-(1,3-benzothiazol-2-yl)-N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-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]-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]-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@@H](C)C[C@@H](NC(=O)c2ccc3[nH]nc(-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]-1H-indazole-5-carboxamide?
The InChIKey is MWNALDOEJJOWMF-PKOBYXMFSA-N. The full InChI is InChI=1S/C29H28FN5O2S/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/h3-11,13,17,19H,12,14-16H2,1-2H3,(H,31,36)(H,33,34)/t17-,19+/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]-1H-indazole-5-carboxamide?
3-(1,3-benzothiazol-2-yl)-N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1H-indazole-5-carboxamide has a molecular weight of 529.64 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]-1H-indazole-5-carboxamide is sourced from PubChem (CID 56591267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).