(1R)-1-[5-amino-1-[(5-methylthiophen-2-yl)methyl]pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol

C18H15F3N4OS2 — CID 25444998

IUPAC(1R)-1-[5-amino-1-[(5-methylthiophen-2-yl)methyl]pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
SMILESCc1ccc(Cn2ncc([C@](O)(c3nc4ccccc4s3)C(F)(F)F)c2N)s1
InChIInChI=1S/C18H15F3N4OS2/c1-10-6-7-11(27-10)9-25-15(22)12(8-23-25)17(26,18(19,20)21)16-24-13-4-2-3-5-14(13)28-16/h2-8,26H,9,22H2,1H3/t17-/m0/s1
InChIKeyMAHPASFKWRKVLB-KRWDZBQOSA-N
MW424.47 g/mol
LogP4.29
Rot. Bonds4

About (1R)-1-[5-amino-1-[(5-methylthiophen-2-yl)methyl]pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol

(1R)-1-[5-amino-1-[(5-methylthiophen-2-yl)methyl]pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol (PubChem CID 25444998) has the molecular formula C18H15F3N4OS2 and a molecular weight of 424.47 g/mol. Its IUPAC name is (1R)-1-[5-amino-1-[(5-methylthiophen-2-yl)methyl]pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name(1R)-1-[5-amino-1-[(5-methylthiophen-2-yl)methyl]pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
PubChem CID25444998
Molecular FormulaC18H15F3N4OS2
Molecular Weight424.47 g/mol
Exact Mass424.06
IUPAC Name(1R)-1-[5-amino-1-[(5-methylthiophen-2-yl)methyl]pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
SMILESCc1ccc(Cn2ncc([C@](O)(c3nc4ccccc4s3)C(F)(F)F)c2N)s1
InChIInChI=1S/C18H15F3N4OS2/c1-10-6-7-11(27-10)9-25-15(22)12(8-23-25)17(26,18(19,20)21)16-24-13-4-2-3-5-14(13)28-16/h2-8,26H,9,22H2,1H3/t17-/m0/s1
InChIKeyMAHPASFKWRKVLB-KRWDZBQOSA-N
XLogP4.29
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R)-1-[5-amino-1-[(5-methylthiophen-2-yl)methyl]pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol with MolForge

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Related Compounds

1-(5-amino-3-methyl-1,2-oxazol-4-yl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 17390826
(1R)-1-(1,3-benzothiazol-2-yl)-1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanol
CID 25400450
ethyl 5-amino-4-[1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3-methylthiophene-2-carboxylate
CID 17390822
5-amino-4-[(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-2-phenyl-1H-pyrazol-3-one
CID 40881548
(1S)-1-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol
CID 41076702
N-[[1-[(5-methylthiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-5-yl]methyl]ethanamine
CID 63771880
1-(1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)ethanone
CID 43235787
1-(1,3-benzothiazol-2-yl)-1-(4-methoxy-3-pyridinyl)-2,2-dimethylpropan-1-ol
CID 121457838
2-(chloromethyl)-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one
CID 62058122
(1S)-1-(1,3-benzothiazol-2-yl)-1-(9H-fluoren-9-yl)-2,2,2-trifluoroethanol
CID 25362945
2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
CID 71758128
2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
CID 11781873

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-amino-1-[(5-methylthiophen-2-yl)methyl]pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol?
The IUPAC name of (1R)-1-[5-amino-1-[(5-methylthiophen-2-yl)methyl]pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol (CID 25444998) is (1R)-1-[5-amino-1-[(5-methylthiophen-2-yl)methyl]pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol.
What is the SMILES notation for (1R)-1-[5-amino-1-[(5-methylthiophen-2-yl)methyl]pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol?
The canonical SMILES for (1R)-1-[5-amino-1-[(5-methylthiophen-2-yl)methyl]pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol is Cc1ccc(Cn2ncc([C@](O)(c3nc4ccccc4s3)C(F)(F)F)c2N)s1.
What is the InChIKey of (1R)-1-[5-amino-1-[(5-methylthiophen-2-yl)methyl]pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol?
The InChIKey is MAHPASFKWRKVLB-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H15F3N4OS2/c1-10-6-7-11(27-10)9-25-15(22)12(8-23-25)17(26,18(19,20)21)16-24-13-4-2-3-5-14(13)28-16/h2-8,26H,9,22H2,1H3/t17-/m0/s1.
What are the key properties of (1R)-1-[5-amino-1-[(5-methylthiophen-2-yl)methyl]pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol?
(1R)-1-[5-amino-1-[(5-methylthiophen-2-yl)methyl]pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol has a molecular weight of 424.47 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-amino-1-[(5-methylthiophen-2-yl)methyl]pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 25444998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).