N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C30H38FN5O2S — CID 91970809

IUPACN-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-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(c4ccc5nc(C)sc5c4)C3C2)C1
InChIInChI=1S/C30H38FN5O2S/c1-17-11-21(15-36(14-17)16-23-24(31)5-4-6-27(23)38-3)33-30(37)20-8-9-25-22(12-20)29(35-34-25)19-7-10-26-28(13-19)39-18(2)32-26/h4-7,10,13,17,20-22,25,29,34-35H,8-9,11-12,14-16H2,1-3H3,(H,33,37)/t17-,20?,21+,22?,25?,29?/m0/s1
InChIKeyDVBSHBGSWCHPIC-CVCXEWSMSA-N
MW551.73 g/mol
LogP4.71
Rot. Bonds6

About N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970809) has the molecular formula C30H38FN5O2S and a molecular weight of 551.73 g/mol. Its IUPAC name is N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970809
Molecular FormulaC30H38FN5O2S
Molecular Weight551.73 g/mol
Exact Mass551.27
IUPAC NameN-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-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(c4ccc5nc(C)sc5c4)C3C2)C1
InChIInChI=1S/C30H38FN5O2S/c1-17-11-21(15-36(14-17)16-23-24(31)5-4-6-27(23)38-3)33-30(37)20-8-9-25-22(12-20)29(35-34-25)19-7-10-26-28(13-19)39-18(2)32-26/h4-7,10,13,17,20-22,25,29,34-35H,8-9,11-12,14-16H2,1-3H3,(H,33,37)/t17-,20?,21+,22?,25?,29?/m0/s1
InChIKeyDVBSHBGSWCHPIC-CVCXEWSMSA-N
XLogP4.71
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.73
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-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 N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970809) is N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-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(c4ccc5nc(C)sc5c4)C3C2)C1.
What is the InChIKey of N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is DVBSHBGSWCHPIC-CVCXEWSMSA-N. The full InChI is InChI=1S/C30H38FN5O2S/c1-17-11-21(15-36(14-17)16-23-24(31)5-4-6-27(23)38-3)33-30(37)20-8-9-25-22(12-20)29(35-34-25)19-7-10-26-28(13-19)39-18(2)32-26/h4-7,10,13,17,20-22,25,29,34-35H,8-9,11-12,14-16H2,1-3H3,(H,33,37)/t17-,20?,21+,22?,25?,29?/m0/s1.
What are the key properties of N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 551.73 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).