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

C27H30FN3OS — CID 175960568

IUPAC4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine
SMILESCC[C@H](CC1CCC(c2ccnc3ccc(F)cc23)CC1)c1cc(OC)cc2sc(N)nc12
InChIInChI=1S/C27H30FN3OS/c1-3-17(22-14-20(32-2)15-25-26(22)31-27(29)33-25)12-16-4-6-18(7-5-16)21-10-11-30-24-9-8-19(28)13-23(21)24/h8-11,13-18H,3-7,12H2,1-2H3,(H2,29,31)/t16?,17-,18?/m1/s1
InChIKeyMAWXRKYKTDJJPT-LXPRWKDFSA-N
MW463.62 g/mol
LogP7.43
Rot. Bonds6

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

4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine (PubChem CID 175960568) has the molecular formula C27H30FN3OS and a molecular weight of 463.62 g/mol. Its IUPAC name is 4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine
PubChem CID175960568
Molecular FormulaC27H30FN3OS
Molecular Weight463.62 g/mol
Exact Mass463.21
IUPAC Name4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine
SMILESCC[C@H](CC1CCC(c2ccnc3ccc(F)cc23)CC1)c1cc(OC)cc2sc(N)nc12
InChIInChI=1S/C27H30FN3OS/c1-3-17(22-14-20(32-2)15-25-26(22)31-27(29)33-25)12-16-4-6-18(7-5-16)21-10-11-30-24-9-8-19(28)13-23(21)24/h8-11,13-18H,3-7,12H2,1-2H3,(H2,29,31)/t16?,17-,18?/m1/s1
InChIKeyMAWXRKYKTDJJPT-LXPRWKDFSA-N
XLogP7.43
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 57.43
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]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine?
The IUPAC name of 4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine (CID 175960568) is 4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine is CC[C@H](CC1CCC(c2ccnc3ccc(F)cc23)CC1)c1cc(OC)cc2sc(N)nc12.
What is the InChIKey of 4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine?
The InChIKey is MAWXRKYKTDJJPT-LXPRWKDFSA-N. The full InChI is InChI=1S/C27H30FN3OS/c1-3-17(22-14-20(32-2)15-25-26(22)31-27(29)33-25)12-16-4-6-18(7-5-16)21-10-11-30-24-9-8-19(28)13-23(21)24/h8-11,13-18H,3-7,12H2,1-2H3,(H2,29,31)/t16?,17-,18?/m1/s1.
What are the key properties of 4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine?
4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine has a molecular weight of 463.62 g/mol, XLogP of 7.43, 6 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]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 175960568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).