7-chloro-N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-1,3-benzothiazol-2-amine

C25H25ClFN3S — CID 174185685

IUPAC7-chloro-N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-1,3-benzothiazol-2-amine
SMILESCC(CC1CCC(c2ccnc3ccc(F)cc23)CC1)Nc1nc2cccc(Cl)c2s1
InChIInChI=1S/C25H25ClFN3S/c1-15(29-25-30-23-4-2-3-21(26)24(23)31-25)13-16-5-7-17(8-6-16)19-11-12-28-22-10-9-18(27)14-20(19)22/h2-4,9-12,14-17H,5-8,13H2,1H3,(H,29,30)
InChIKeyPBQNIKLYMUIJGR-UHFFFAOYSA-N
MW454.01 g/mol
LogP7.80
Rot. Bonds5

About 7-chloro-N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-1,3-benzothiazol-2-amine

7-chloro-N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-1,3-benzothiazol-2-amine (PubChem CID 174185685) has the molecular formula C25H25ClFN3S and a molecular weight of 454.01 g/mol. Its IUPAC name is 7-chloro-N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name7-chloro-N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-1,3-benzothiazol-2-amine
PubChem CID174185685
Molecular FormulaC25H25ClFN3S
Molecular Weight454.01 g/mol
Exact Mass453.14
IUPAC Name7-chloro-N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-1,3-benzothiazol-2-amine
SMILESCC(CC1CCC(c2ccnc3ccc(F)cc23)CC1)Nc1nc2cccc(Cl)c2s1
InChIInChI=1S/C25H25ClFN3S/c1-15(29-25-30-23-4-2-3-21(26)24(23)31-25)13-16-5-7-17(8-6-16)19-11-12-28-22-10-9-18(27)14-20(19)22/h2-4,9-12,14-17H,5-8,13H2,1H3,(H,29,30)
InChIKeyPBQNIKLYMUIJGR-UHFFFAOYSA-N
XLogP7.80
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.01
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 7-chloro-N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-1,3-benzothiazol-2-amine (CID 174185685) is 7-chloro-N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 7-chloro-N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 7-chloro-N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-1,3-benzothiazol-2-amine is CC(CC1CCC(c2ccnc3ccc(F)cc23)CC1)Nc1nc2cccc(Cl)c2s1.
What is the InChIKey of 7-chloro-N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-1,3-benzothiazol-2-amine?
The InChIKey is PBQNIKLYMUIJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3S/c1-15(29-25-30-23-4-2-3-21(26)24(23)31-25)13-16-5-7-17(8-6-16)19-11-12-28-22-10-9-18(27)14-20(19)22/h2-4,9-12,14-17H,5-8,13H2,1H3,(H,29,30).
What are the key properties of 7-chloro-N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-1,3-benzothiazol-2-amine?
7-chloro-N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-1,3-benzothiazol-2-amine has a molecular weight of 454.01 g/mol, XLogP of 7.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 174185685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).