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

C30H37FN4O3S — CID 129010669

IUPACN-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1C[C@@]1(O)CCC[C@@H](NC(=O)C2CCC3NNC(c4ccc5nc(C)sc5c4)C3C2)C1
InChIInChI=1S/C30H37FN4O3S/c1-17-32-25-11-8-18(14-27(25)39-17)28-21-13-19(9-10-24(21)34-35-28)29(36)33-20-5-4-12-30(37,15-20)16-22-23(31)6-3-7-26(22)38-2/h3,6-8,11,14,19-21,24,28,34-35,37H,4-5,9-10,12-13,15-16H2,1-2H3,(H,33,36)/t19?,20-,21?,24?,28?,30-/m1/s1
InChIKeyNLKGWWUVGGQYLI-PZNQDUMSSA-N
MW552.72 g/mol
LogP4.72
Rot. Bonds6

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

N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 129010669) has the molecular formula C30H37FN4O3S and a molecular weight of 552.72 g/mol. Its IUPAC name is N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-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-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID129010669
Molecular FormulaC30H37FN4O3S
Molecular Weight552.72 g/mol
Exact Mass552.26
IUPAC NameN-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1C[C@@]1(O)CCC[C@@H](NC(=O)C2CCC3NNC(c4ccc5nc(C)sc5c4)C3C2)C1
InChIInChI=1S/C30H37FN4O3S/c1-17-32-25-11-8-18(14-27(25)39-17)28-21-13-19(9-10-24(21)34-35-28)29(36)33-20-5-4-12-30(37,15-20)16-22-23(31)6-3-7-26(22)38-2/h3,6-8,11,14,19-21,24,28,34-35,37H,4-5,9-10,12-13,15-16H2,1-2H3,(H,33,36)/t19?,20-,21?,24?,28?,30-/m1/s1
InChIKeyNLKGWWUVGGQYLI-PZNQDUMSSA-N
XLogP4.72
TPSA95.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.72
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-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-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-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-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 129010669) is N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-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-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-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-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is COc1cccc(F)c1C[C@@]1(O)CCC[C@@H](NC(=O)C2CCC3NNC(c4ccc5nc(C)sc5c4)C3C2)C1.
What is the InChIKey of N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is NLKGWWUVGGQYLI-PZNQDUMSSA-N. The full InChI is InChI=1S/C30H37FN4O3S/c1-17-32-25-11-8-18(14-27(25)39-17)28-21-13-19(9-10-24(21)34-35-28)29(36)33-20-5-4-12-30(37,15-20)16-22-23(31)6-3-7-26(22)38-2/h3,6-8,11,14,19-21,24,28,34-35,37H,4-5,9-10,12-13,15-16H2,1-2H3,(H,33,36)/t19?,20-,21?,24?,28?,30-/m1/s1.
What are the key properties of N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-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 552.72 g/mol, XLogP of 4.72, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-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 129010669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).