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

C28H25FN4O2S — CID 67985185

IUPAC3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-1H-indazole-5-carboxamide
SMILESO=C(NC1CCCC(O)(Cc2ccccc2F)C1)c1ccc2[nH]nc(-c3ccc4ncsc4c3)c2c1
InChIInChI=1S/C28H25FN4O2S/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/h1-2,4,6-10,12-13,16,20,35H,3,5,11,14-15H2,(H,31,34)(H,32,33)
InChIKeyDHIOPEJTUGLIDK-UHFFFAOYSA-N
MW500.60 g/mol
LogP5.62
Rot. Bonds5

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

3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-1H-indazole-5-carboxamide (PubChem CID 67985185) has the molecular formula C28H25FN4O2S and a molecular weight of 500.60 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-1H-indazole-5-carboxamide
PubChem CID67985185
Molecular FormulaC28H25FN4O2S
Molecular Weight500.60 g/mol
Exact Mass500.17
IUPAC Name3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-1H-indazole-5-carboxamide
SMILESO=C(NC1CCCC(O)(Cc2ccccc2F)C1)c1ccc2[nH]nc(-c3ccc4ncsc4c3)c2c1
InChIInChI=1S/C28H25FN4O2S/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/h1-2,4,6-10,12-13,16,20,35H,3,5,11,14-15H2,(H,31,34)(H,32,33)
InChIKeyDHIOPEJTUGLIDK-UHFFFAOYSA-N
XLogP5.62
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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]-1H-indazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-1H-indazole-5-carboxamide (CID 67985185) is 3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-1H-indazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-1H-indazole-5-carboxamide is O=C(NC1CCCC(O)(Cc2ccccc2F)C1)c1ccc2[nH]nc(-c3ccc4ncsc4c3)c2c1.
What is the InChIKey of 3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-1H-indazole-5-carboxamide?
The InChIKey is DHIOPEJTUGLIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O2S/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/h1-2,4,6-10,12-13,16,20,35H,3,5,11,14-15H2,(H,31,34)(H,32,33).
What are the key properties of 3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-1H-indazole-5-carboxamide?
3-(1,3-benzothiazol-6-yl)-N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-1H-indazole-5-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 5.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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]-1H-indazole-5-carboxamide is sourced from PubChem (CID 67985185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).