(4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

C24H23FN4OS — CID 122172904

IUPAC(4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCOc1cc(Nc2nc3c(s2)CCC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H23FN4OS/c1-15-13-29(14-26-15)20-11-10-18(12-21(20)30-2)27-24-28-23-19(4-3-5-22(23)31-24)16-6-8-17(25)9-7-16/h6-14,19H,3-5H2,1-2H3,(H,27,28)/t19-/m1/s1
InChIKeyUCGDOBMXNQTSSO-LJQANCHMSA-N
MW434.54 g/mol
LogP6.00
Rot. Bonds5

About (4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

(4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 122172904) has the molecular formula C24H23FN4OS and a molecular weight of 434.54 g/mol. Its IUPAC name is (4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name(4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
PubChem CID122172904
Molecular FormulaC24H23FN4OS
Molecular Weight434.54 g/mol
Exact Mass434.16
IUPAC Name(4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCOc1cc(Nc2nc3c(s2)CCC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H23FN4OS/c1-15-13-29(14-26-15)20-11-10-18(12-21(20)30-2)27-24-28-23-19(4-3-5-22(23)31-24)16-6-8-17(25)9-7-16/h6-14,19H,3-5H2,1-2H3,(H,27,28)/t19-/m1/s1
InChIKeyUCGDOBMXNQTSSO-LJQANCHMSA-N
XLogP6.00
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol
CID 58109997
(8R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CID 58075797
(8S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CID 58075460
5-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-amine
CID 25106370
7-(4-fluorophenyl)-4-(3-methoxy-3-methylazetidin-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CID 58414471
(4S)-N-[4-(4-chloro-4,5-dihydroimidazol-1-yl)-3-methoxyphenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 88984142
(4S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 70227597
N-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 57397373
2-N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
CID 50912914
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-N,6-N-dimethyl-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
CID 46864519
1,1,1-trifluoro-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-2-one
CID 87190919
tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 25106279

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The IUPAC name of (4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 122172904) is (4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for (4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for (4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is COc1cc(Nc2nc3c(s2)CCC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of (4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The InChIKey is UCGDOBMXNQTSSO-LJQANCHMSA-N. The full InChI is InChI=1S/C24H23FN4OS/c1-15-13-29(14-26-15)20-11-10-18(12-21(20)30-2)27-24-28-23-19(4-3-5-22(23)31-24)16-6-8-17(25)9-7-16/h6-14,19H,3-5H2,1-2H3,(H,27,28)/t19-/m1/s1.
What are the key properties of (4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
(4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 434.54 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 122172904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).