cyclohexyl-[6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol

C26H29N3O3S — CID 134181355

IUPACcyclohexyl-[6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol
SMILESCOCc1cnc2c(-c3nc4c(C(O)C5CCCCC5)cc(OC)cc4s3)cc(C)cc2n1
InChIInChI=1S/C26H29N3O3S/c1-15-9-20(23-21(10-15)28-17(13-27-23)14-31-2)26-29-24-19(11-18(32-3)12-22(24)33-26)25(30)16-7-5-4-6-8-16/h9-13,16,25,30H,4-8,14H2,1-3H3
InChIKeyLCGDNOWZLAWRQH-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.98
Rot. Bonds6

About cyclohexyl-[6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol

cyclohexyl-[6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol (PubChem CID 134181355) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is cyclohexyl-[6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol.

Molecular Properties

Compound Namecyclohexyl-[6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol
PubChem CID134181355
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Namecyclohexyl-[6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol
SMILESCOCc1cnc2c(-c3nc4c(C(O)C5CCCCC5)cc(OC)cc4s3)cc(C)cc2n1
InChIInChI=1S/C26H29N3O3S/c1-15-9-20(23-21(10-15)28-17(13-27-23)14-31-2)26-29-24-19(11-18(32-3)12-22(24)33-26)25(30)16-7-5-4-6-8-16/h9-13,16,25,30H,4-8,14H2,1-3H3
InChIKeyLCGDNOWZLAWRQH-UHFFFAOYSA-N
XLogP5.98
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol?
The IUPAC name of cyclohexyl-[6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol (CID 134181355) is cyclohexyl-[6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol.
What is the SMILES notation for cyclohexyl-[6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol?
The canonical SMILES for cyclohexyl-[6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol is COCc1cnc2c(-c3nc4c(C(O)C5CCCCC5)cc(OC)cc4s3)cc(C)cc2n1.
What is the InChIKey of cyclohexyl-[6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol?
The InChIKey is LCGDNOWZLAWRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-15-9-20(23-21(10-15)28-17(13-27-23)14-31-2)26-29-24-19(11-18(32-3)12-22(24)33-26)25(30)16-7-5-4-6-8-16/h9-13,16,25,30H,4-8,14H2,1-3H3.
What are the key properties of cyclohexyl-[6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol?
cyclohexyl-[6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol has a molecular weight of 463.60 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol is sourced from PubChem (CID 134181355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).