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

C27H30FN3OS — CID 174185739

IUPACN-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine
SMILESCCC(CC1CCC(c2ccnc3ccc(F)cc23)CC1)Nc1nc2ccc(OC)cc2s1
InChIInChI=1S/C27H30FN3OS/c1-3-20(30-27-31-25-11-9-21(32-2)16-26(25)33-27)14-17-4-6-18(7-5-17)22-12-13-29-24-10-8-19(28)15-23(22)24/h8-13,15-18,20H,3-7,14H2,1-2H3,(H,30,31)
InChIKeyCBOPNHXJGFBYEJ-UHFFFAOYSA-N
MW463.62 g/mol
LogP7.55
Rot. Bonds7

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

N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine (PubChem CID 174185739) has the molecular formula C27H30FN3OS and a molecular weight of 463.62 g/mol. Its IUPAC name is N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine
PubChem CID174185739
Molecular FormulaC27H30FN3OS
Molecular Weight463.62 g/mol
Exact Mass463.21
IUPAC NameN-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine
SMILESCCC(CC1CCC(c2ccnc3ccc(F)cc23)CC1)Nc1nc2ccc(OC)cc2s1
InChIInChI=1S/C27H30FN3OS/c1-3-20(30-27-31-25-11-9-21(32-2)16-26(25)33-27)14-17-4-6-18(7-5-17)22-12-13-29-24-10-8-19(28)15-23(22)24/h8-13,15-18,20H,3-7,14H2,1-2H3,(H,30,31)
InChIKeyCBOPNHXJGFBYEJ-UHFFFAOYSA-N
XLogP7.55
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-amine
CID 168891034
7-chloro-N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-1,3-benzothiazol-2-amine
CID 174185685
(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-amine;hydrochloride
CID 168891038
N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]formamide
CID 142279689
6-fluoro-N-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-1,3-benzoxazol-2-amine
CID 168891031
ethane;[4-(6-fluoroquinolin-4-yl)cyclohexyl]methanamine
CID 142561485
1-tert-butyl-2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]hydrazine
CID 175080471
4-(4-cyclopropylcyclohexyl)-6-fluoroquinoline
CID 154996564
6-methoxy-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 78908950
N-[1-(3-fluorophenyl)ethyl]-6-methoxy-1,3-benzothiazol-2-amine
CID 79516719
N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]acetamide
CID 138549886
(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-methoxy-N-methylpropanamide
CID 142752025

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine?
The IUPAC name of N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine (CID 174185739) is N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine is CCC(CC1CCC(c2ccnc3ccc(F)cc23)CC1)Nc1nc2ccc(OC)cc2s1.
What is the InChIKey of N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine?
The InChIKey is CBOPNHXJGFBYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3OS/c1-3-20(30-27-31-25-11-9-21(32-2)16-26(25)33-27)14-17-4-6-18(7-5-17)22-12-13-29-24-10-8-19(28)15-23(22)24/h8-13,15-18,20H,3-7,14H2,1-2H3,(H,30,31).
What are the key properties of N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine?
N-[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 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 174185739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).