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

C29H28FN5O2S — CID 56591178

IUPACN-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nc(C)sc5c4)c3c2)C1
InChIInChI=1S/C29H28FN5O2S/c1-17-31-25-11-8-18(14-27(25)38-17)28-21-13-19(9-10-24(21)33-34-28)29(36)32-20-5-4-12-35(15-20)16-22-23(30)6-3-7-26(22)37-2/h3,6-11,13-14,20H,4-5,12,15-16H2,1-2H3,(H,32,36)(H,33,34)/t20-/m1/s1
InChIKeyIXOBTMFRNBBJNA-HXUWFJFHSA-N
MW529.64 g/mol
LogP5.69
Rot. Bonds6

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

N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide (PubChem CID 56591178) has the molecular formula C29H28FN5O2S and a molecular weight of 529.64 g/mol. Its IUPAC name is N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide
PubChem CID56591178
Molecular FormulaC29H28FN5O2S
Molecular Weight529.64 g/mol
Exact Mass529.19
IUPAC NameN-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nc(C)sc5c4)c3c2)C1
InChIInChI=1S/C29H28FN5O2S/c1-17-31-25-11-8-18(14-27(25)38-17)28-21-13-19(9-10-24(21)33-34-28)29(36)32-20-5-4-12-35(15-20)16-22-23(30)6-3-7-26(22)37-2/h3,6-11,13-14,20H,4-5,12,15-16H2,1-2H3,(H,32,36)(H,33,34)/t20-/m1/s1
InChIKeyIXOBTMFRNBBJNA-HXUWFJFHSA-N
XLogP5.69
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 ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide (CID 56591178) is N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nc(C)sc5c4)c3c2)C1.
What is the InChIKey of N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide?
The InChIKey is IXOBTMFRNBBJNA-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H28FN5O2S/c1-17-31-25-11-8-18(14-27(25)38-17)28-21-13-19(9-10-24(21)33-34-28)29(36)32-20-5-4-12-35(15-20)16-22-23(30)6-3-7-26(22)37-2/h3,6-11,13-14,20H,4-5,12,15-16H2,1-2H3,(H,32,36)(H,33,34)/t20-/m1/s1.
What are the key properties of N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide?
N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide has a molecular weight of 529.64 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 56591178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).