4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine

C26H28FN3OS — CID 175960571

IUPAC4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine
SMILESCOc1cc([C@H](C)CC2CCC(c3ccnc4ccc(F)cc34)CC2)c2nc(N)sc2c1
InChIInChI=1S/C26H28FN3OS/c1-15(21-13-19(31-2)14-24-25(21)30-26(28)32-24)11-16-3-5-17(6-4-16)20-9-10-29-23-8-7-18(27)12-22(20)23/h7-10,12-17H,3-6,11H2,1-2H3,(H2,28,30)/t15-,16?,17?/m1/s1
InChIKeyFFROGYVQONYKQU-KLAILNCOSA-N
MW449.60 g/mol
LogP7.04
Rot. Bonds5

About 4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine

4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine (PubChem CID 175960571) has the molecular formula C26H28FN3OS and a molecular weight of 449.60 g/mol. Its IUPAC name is 4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine
PubChem CID175960571
Molecular FormulaC26H28FN3OS
Molecular Weight449.60 g/mol
Exact Mass449.19
IUPAC Name4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine
SMILESCOc1cc([C@H](C)CC2CCC(c3ccnc4ccc(F)cc34)CC2)c2nc(N)sc2c1
InChIInChI=1S/C26H28FN3OS/c1-15(21-13-19(31-2)14-24-25(21)30-26(28)32-24)11-16-3-5-17(6-4-16)20-9-10-29-23-8-7-18(27)12-22(20)23/h7-10,12-17H,3-6,11H2,1-2H3,(H2,28,30)/t15-,16?,17?/m1/s1
InChIKeyFFROGYVQONYKQU-KLAILNCOSA-N
XLogP7.04
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine?
The IUPAC name of 4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine (CID 175960571) is 4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine is COc1cc([C@H](C)CC2CCC(c3ccnc4ccc(F)cc34)CC2)c2nc(N)sc2c1.
What is the InChIKey of 4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine?
The InChIKey is FFROGYVQONYKQU-KLAILNCOSA-N. The full InChI is InChI=1S/C26H28FN3OS/c1-15(21-13-19(31-2)14-24-25(21)30-26(28)32-24)11-16-3-5-17(6-4-16)20-9-10-29-23-8-7-18(27)12-22(20)23/h7-10,12-17H,3-6,11H2,1-2H3,(H2,28,30)/t15-,16?,17?/m1/s1.
What are the key properties of 4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine?
4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine has a molecular weight of 449.60 g/mol, XLogP of 7.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 175960571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).