(1S)-1-[6-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol

C41H35N5OS — CID 91485063

IUPAC(1S)-1-[6-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol
SMILESCCC[C@H](O)c1nc2ccc(-c3cnc4ccc(-c5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)nc5C)cn34)cc2s1
InChIInChI=1S/C41H35N5OS/c1-3-13-37(47)40-43-35-22-20-29(24-38(35)48-40)36-25-42-39-23-21-30(26-45(36)39)34-27-46(44-28(34)2)41(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-12,14-27,37,47H,3,13H2,1-2H3/t37-/m0/s1
InChIKeyGZFIZYQTHMIILZ-QNGWXLTQSA-N
MW645.83 g/mol
LogP9.46
Rot. Bonds9

About (1S)-1-[6-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol

(1S)-1-[6-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol (PubChem CID 91485063) has the molecular formula C41H35N5OS and a molecular weight of 645.83 g/mol. Its IUPAC name is (1S)-1-[6-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol.

Molecular Properties

Compound Name(1S)-1-[6-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol
PubChem CID91485063
Molecular FormulaC41H35N5OS
Molecular Weight645.83 g/mol
Exact Mass645.26
IUPAC Name(1S)-1-[6-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol
SMILESCCC[C@H](O)c1nc2ccc(-c3cnc4ccc(-c5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)nc5C)cn34)cc2s1
InChIInChI=1S/C41H35N5OS/c1-3-13-37(47)40-43-35-22-20-29(24-38(35)48-40)36-25-42-39-23-21-30(26-45(36)39)34-27-46(44-28(34)2)41(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-12,14-27,37,47H,3,13H2,1-2H3/t37-/m0/s1
InChIKeyGZFIZYQTHMIILZ-QNGWXLTQSA-N
XLogP9.46
TPSA68.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.83
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol?
The IUPAC name of (1S)-1-[6-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol (CID 91485063) is (1S)-1-[6-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol.
What is the SMILES notation for (1S)-1-[6-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol?
The canonical SMILES for (1S)-1-[6-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol is CCC[C@H](O)c1nc2ccc(-c3cnc4ccc(-c5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)nc5C)cn34)cc2s1.
What is the InChIKey of (1S)-1-[6-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol?
The InChIKey is GZFIZYQTHMIILZ-QNGWXLTQSA-N. The full InChI is InChI=1S/C41H35N5OS/c1-3-13-37(47)40-43-35-22-20-29(24-38(35)48-40)36-25-42-39-23-21-30(26-45(36)39)34-27-46(44-28(34)2)41(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-12,14-27,37,47H,3,13H2,1-2H3/t37-/m0/s1.
What are the key properties of (1S)-1-[6-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol?
(1S)-1-[6-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol has a molecular weight of 645.83 g/mol, XLogP of 9.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol is sourced from PubChem (CID 91485063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).