[4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]phenyl]-(methylamino)methanol

C22H20N6OS — CID 137394174

IUPAC[4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]phenyl]-(methylamino)methanol
SMILESCNC(O)c1ccc(-c2nc(-c3ccc4ncsc4c3)c(-c3ccn(C)n3)[nH]2)cc1
InChIInChI=1S/C22H20N6OS/c1-23-22(29)14-5-3-13(4-6-14)21-25-19(20(26-21)17-9-10-28(2)27-17)15-7-8-16-18(11-15)30-12-24-16/h3-12,22-23,29H,1-2H3,(H,25,26)
InChIKeyQDWPRHVTCAOHLH-UHFFFAOYSA-N
MW416.51 g/mol
LogP3.96
Rot. Bonds5

About [4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]phenyl]-(methylamino)methanol

[4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]phenyl]-(methylamino)methanol (PubChem CID 137394174) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is [4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]phenyl]-(methylamino)methanol.

Molecular Properties

Compound Name[4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]phenyl]-(methylamino)methanol
PubChem CID137394174
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC Name[4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]phenyl]-(methylamino)methanol
SMILESCNC(O)c1ccc(-c2nc(-c3ccc4ncsc4c3)c(-c3ccn(C)n3)[nH]2)cc1
InChIInChI=1S/C22H20N6OS/c1-23-22(29)14-5-3-13(4-6-14)21-25-19(20(26-21)17-9-10-28(2)27-17)15-7-8-16-18(11-15)30-12-24-16/h3-12,22-23,29H,1-2H3,(H,25,26)
InChIKeyQDWPRHVTCAOHLH-UHFFFAOYSA-N
XLogP3.96
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile
CID 137394120
4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-methylbenzamide
CID 137373749
6-[2-methyl-5-(1-methylpyrazol-3-yl)-1H-imidazol-4-yl]-1,3-benzothiazole
CID 137373751
4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazole-2-carboxamide
CID 137394131
6-[5-(1-methylpyrazol-3-yl)-1H-imidazol-4-yl]-1,3-benzothiazole
CID 137394133
4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide
CID 137394153
[3-fluoro-2-[5-(1H-imidazol-2-yl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]methanol
CID 118258065
amino-[4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]phenyl]methanol
CID 137394576
2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-6-ol
CID 166864817
4-[4-(1,3-benzothiazol-6-yl)-5-[1-(1-fluoroethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile
CID 158764265
4-[[4-[(2-methylimidazol-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol
CID 53379681
{4-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]phenyl}methanol
CID 58095101

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]phenyl]-(methylamino)methanol?
The IUPAC name of [4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]phenyl]-(methylamino)methanol (CID 137394174) is [4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]phenyl]-(methylamino)methanol.
What is the SMILES notation for [4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]phenyl]-(methylamino)methanol?
The canonical SMILES for [4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]phenyl]-(methylamino)methanol is CNC(O)c1ccc(-c2nc(-c3ccc4ncsc4c3)c(-c3ccn(C)n3)[nH]2)cc1.
What is the InChIKey of [4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]phenyl]-(methylamino)methanol?
The InChIKey is QDWPRHVTCAOHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS/c1-23-22(29)14-5-3-13(4-6-14)21-25-19(20(26-21)17-9-10-28(2)27-17)15-7-8-16-18(11-15)30-12-24-16/h3-12,22-23,29H,1-2H3,(H,25,26).
What are the key properties of [4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]phenyl]-(methylamino)methanol?
[4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]phenyl]-(methylamino)methanol has a molecular weight of 416.51 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]phenyl]-(methylamino)methanol is sourced from PubChem (CID 137394174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).