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

C34H37FN6O3S — CID 89499372

IUPACN-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nc(C)sc5c4)c3c2)CN1Cc1c(F)cccc1OC
InChIInChI=1S/C34H37FN6O3S/c1-5-40(6-2)34(43)29-15-12-23(18-41(29)19-25-26(35)8-7-9-30(25)44-4)37-33(42)22-11-13-27-24(16-22)32(39-38-27)21-10-14-28-31(17-21)45-20(3)36-28/h7-11,13-14,16-17,23,29H,5-6,12,15,18-19H2,1-4H3,(H,37,42)(H,38,39)/t23-,29+/m1/s1
InChIKeyMNFJSOSMDJYIMU-BTYSJIOQSA-N
MW628.77 g/mol
LogP5.93
Rot. Bonds9

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

N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide (PubChem CID 89499372) has the molecular formula C34H37FN6O3S and a molecular weight of 628.77 g/mol. Its IUPAC name is N-[(3R,6S)-6-(diethylcarbamoyl)-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,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide
PubChem CID89499372
Molecular FormulaC34H37FN6O3S
Molecular Weight628.77 g/mol
Exact Mass628.26
IUPAC NameN-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nc(C)sc5c4)c3c2)CN1Cc1c(F)cccc1OC
InChIInChI=1S/C34H37FN6O3S/c1-5-40(6-2)34(43)29-15-12-23(18-41(29)19-25-26(35)8-7-9-30(25)44-4)37-33(42)22-11-13-27-24(16-22)32(39-38-27)21-10-14-28-31(17-21)45-20(3)36-28/h7-11,13-14,16-17,23,29H,5-6,12,15,18-19H2,1-4H3,(H,37,42)(H,38,39)/t23-,29+/m1/s1
InChIKeyMNFJSOSMDJYIMU-BTYSJIOQSA-N
XLogP5.93
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-(diethylcarbamoyl)-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,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide (CID 89499372) is N-[(3R,6S)-6-(diethylcarbamoyl)-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,6S)-6-(diethylcarbamoyl)-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,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide is CCN(CC)C(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nc(C)sc5c4)c3c2)CN1Cc1c(F)cccc1OC.
What is the InChIKey of N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide?
The InChIKey is MNFJSOSMDJYIMU-BTYSJIOQSA-N. The full InChI is InChI=1S/C34H37FN6O3S/c1-5-40(6-2)34(43)29-15-12-23(18-41(29)19-25-26(35)8-7-9-30(25)44-4)37-33(42)22-11-13-27-24(16-22)32(39-38-27)21-10-14-28-31(17-21)45-20(3)36-28/h7-11,13-14,16-17,23,29H,5-6,12,15,18-19H2,1-4H3,(H,37,42)(H,38,39)/t23-,29+/m1/s1.
What are the key properties of N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-6-(diethylcarbamoyl)-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 628.77 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-(diethylcarbamoyl)-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 89499372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).