6-[4-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]-3H-1,3-benzothiazol-2-one

C23H27FN2OS — CID 10200907

IUPAC6-[4-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]-3H-1,3-benzothiazol-2-one
SMILESCN(CCCc1ccc(F)cc1)C1CCC(c2ccc3[nH]c(=O)sc3c2)CC1
InChIInChI=1S/C23H27FN2OS/c1-26(14-2-3-16-4-9-19(24)10-5-16)20-11-6-17(7-12-20)18-8-13-21-22(15-18)28-23(27)25-21/h4-5,8-10,13,15,17,20H,2-3,6-7,11-12,14H2,1H3,(H,25,27)
InChIKeyPXROAVDILYAPTR-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.32
Rot. Bonds6

About 6-[4-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]-3H-1,3-benzothiazol-2-one

6-[4-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]-3H-1,3-benzothiazol-2-one (PubChem CID 10200907) has the molecular formula C23H27FN2OS and a molecular weight of 398.55 g/mol. Its IUPAC name is 6-[4-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[4-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]-3H-1,3-benzothiazol-2-one
PubChem CID10200907
Molecular FormulaC23H27FN2OS
Molecular Weight398.55 g/mol
Exact Mass398.18
IUPAC Name6-[4-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]-3H-1,3-benzothiazol-2-one
SMILESCN(CCCc1ccc(F)cc1)C1CCC(c2ccc3[nH]c(=O)sc3c2)CC1
InChIInChI=1S/C23H27FN2OS/c1-26(14-2-3-16-4-9-19(24)10-5-16)20-11-6-17(7-12-20)18-8-13-21-22(15-18)28-23(27)25-21/h4-5,8-10,13,15,17,20H,2-3,6-7,11-12,14H2,1H3,(H,25,27)
InChIKeyPXROAVDILYAPTR-UHFFFAOYSA-N
XLogP5.32
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[4-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]-3H-1,3-benzothiazol-2-one (CID 10200907) is 6-[4-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[4-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[4-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]-3H-1,3-benzothiazol-2-one is CN(CCCc1ccc(F)cc1)C1CCC(c2ccc3[nH]c(=O)sc3c2)CC1.
What is the InChIKey of 6-[4-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is PXROAVDILYAPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2OS/c1-26(14-2-3-16-4-9-19(24)10-5-16)20-11-6-17(7-12-20)18-8-13-21-22(15-18)28-23(27)25-21/h4-5,8-10,13,15,17,20H,2-3,6-7,11-12,14H2,1H3,(H,25,27).
What are the key properties of 6-[4-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]-3H-1,3-benzothiazol-2-one?
6-[4-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 398.55 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 10200907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).