[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone

C23H20ClF3N2OS — CID 134009822

IUPAC[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESO=C(C1CC1c1ccccc1C(F)(F)F)N1CCC(c2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C23H20ClF3N2OS/c24-14-5-6-20-19(11-14)28-21(31-20)13-7-9-29(10-8-13)22(30)17-12-16(17)15-3-1-2-4-18(15)23(25,26)27/h1-6,11,13,16-17H,7-10,12H2
InChIKeyIJMGXUZLMSCWLT-UHFFFAOYSA-N
MW464.94 g/mol
LogP6.48
Rot. Bonds3

About [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone

[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone (PubChem CID 134009822) has the molecular formula C23H20ClF3N2OS and a molecular weight of 464.94 g/mol. Its IUPAC name is [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone
PubChem CID134009822
Molecular FormulaC23H20ClF3N2OS
Molecular Weight464.94 g/mol
Exact Mass464.09
IUPAC Name[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESO=C(C1CC1c1ccccc1C(F)(F)F)N1CCC(c2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C23H20ClF3N2OS/c24-14-5-6-20-19(11-14)28-21(31-20)13-7-9-29(10-8-13)22(30)17-12-16(17)15-3-1-2-4-18(15)23(25,26)27/h1-6,11,13,16-17H,7-10,12H2
InChIKeyIJMGXUZLMSCWLT-UHFFFAOYSA-N
XLogP6.48
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.94
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The IUPAC name of [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone (CID 134009822) is [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The canonical SMILES for [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone is O=C(C1CC1c1ccccc1C(F)(F)F)N1CCC(c2nc3cc(Cl)ccc3s2)CC1.
What is the InChIKey of [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The InChIKey is IJMGXUZLMSCWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N2OS/c24-14-5-6-20-19(11-14)28-21(31-20)13-7-9-29(10-8-13)22(30)17-12-16(17)15-3-1-2-4-18(15)23(25,26)27/h1-6,11,13,16-17H,7-10,12H2.
What are the key properties of [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone?
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone has a molecular weight of 464.94 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 134009822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).