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

C28H33FN4O2S — CID 77391846

IUPAC3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESO=C(NC1CCCC(O)(Cc2ccccc2F)C1)C1CCC2NNC(c3ccc4ncsc4c3)C2C1
InChIInChI=1S/C28H33FN4O2S/c29-22-6-2-1-4-19(22)14-28(35)11-3-5-20(15-28)31-27(34)18-8-9-23-21(12-18)26(33-32-23)17-7-10-24-25(13-17)36-16-30-24/h1-2,4,6-7,10,13,16,18,20-21,23,26,32-33,35H,3,5,8-9,11-12,14-15H2,(H,31,34)
InChIKeyRIZWDDYYEOKCSZ-UHFFFAOYSA-N
MW508.66 g/mol
LogP4.40
Rot. Bonds5

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

3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 77391846) has the molecular formula C28H33FN4O2S and a molecular weight of 508.66 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID77391846
Molecular FormulaC28H33FN4O2S
Molecular Weight508.66 g/mol
Exact Mass508.23
IUPAC Name3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESO=C(NC1CCCC(O)(Cc2ccccc2F)C1)C1CCC2NNC(c3ccc4ncsc4c3)C2C1
InChIInChI=1S/C28H33FN4O2S/c29-22-6-2-1-4-19(22)14-28(35)11-3-5-20(15-28)31-27(34)18-8-9-23-21(12-18)26(33-32-23)17-7-10-24-25(13-17)36-16-30-24/h1-2,4,6-7,10,13,16,18,20-21,23,26,32-33,35H,3,5,8-9,11-12,14-15H2,(H,31,34)
InChIKeyRIZWDDYYEOKCSZ-UHFFFAOYSA-N
XLogP4.40
TPSA86.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-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 3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 77391846) is 3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is O=C(NC1CCCC(O)(Cc2ccccc2F)C1)C1CCC2NNC(c3ccc4ncsc4c3)C2C1.
What is the InChIKey of 3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is RIZWDDYYEOKCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O2S/c29-22-6-2-1-4-19(22)14-28(35)11-3-5-20(15-28)31-27(34)18-8-9-23-21(12-18)26(33-32-23)17-7-10-24-25(13-17)36-16-30-24/h1-2,4,6-7,10,13,16,18,20-21,23,26,32-33,35H,3,5,8-9,11-12,14-15H2,(H,31,34).
What are the key properties of 3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 508.66 g/mol, XLogP of 4.40, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 77391846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).