2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-imidazo[1,2-a]pyridin-2-yl-4H-quinolizin-1-yl]-1,3-benzoxazole

C37H23N7OS — CID 141222485

IUPAC2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-imidazo[1,2-a]pyridin-2-yl-4H-quinolizin-1-yl]-1,3-benzoxazole
SMILESC1=CC2=C(c3nc4ccccc4o3)C(c3nc4ccccc4s3)=C(c3cn4ccccc4n3)C(c3nc4ccccc4[nH]3)N2C=C1
InChIInChI=1S/C37H23N7OS/c1-2-12-23-22(11-1)39-35(40-23)34-31(26-21-43-19-9-8-18-30(43)38-26)33(37-42-25-14-4-6-17-29(25)46-37)32(27-15-7-10-20-44(27)34)36-41-24-13-3-5-16-28(24)45-36/h1-21,34H,(H,39,40)
InChIKeyIHQVDEKMXBKLHM-UHFFFAOYSA-N
MW613.71 g/mol
LogP8.42
Rot. Bonds4

About 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-imidazo[1,2-a]pyridin-2-yl-4H-quinolizin-1-yl]-1,3-benzoxazole

2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-imidazo[1,2-a]pyridin-2-yl-4H-quinolizin-1-yl]-1,3-benzoxazole (PubChem CID 141222485) has the molecular formula C37H23N7OS and a molecular weight of 613.71 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-imidazo[1,2-a]pyridin-2-yl-4H-quinolizin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-imidazo[1,2-a]pyridin-2-yl-4H-quinolizin-1-yl]-1,3-benzoxazole
PubChem CID141222485
Molecular FormulaC37H23N7OS
Molecular Weight613.71 g/mol
Exact Mass613.17
IUPAC Name2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-imidazo[1,2-a]pyridin-2-yl-4H-quinolizin-1-yl]-1,3-benzoxazole
SMILESC1=CC2=C(c3nc4ccccc4o3)C(c3nc4ccccc4s3)=C(c3cn4ccccc4n3)C(c3nc4ccccc4[nH]3)N2C=C1
InChIInChI=1S/C37H23N7OS/c1-2-12-23-22(11-1)39-35(40-23)34-31(26-21-43-19-9-8-18-30(43)38-26)33(37-42-25-14-4-6-17-29(25)46-37)32(27-15-7-10-20-44(27)34)36-41-24-13-3-5-16-28(24)45-36/h1-21,34H,(H,39,40)
InChIKeyIHQVDEKMXBKLHM-UHFFFAOYSA-N
XLogP8.42
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.71
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-imidazo[1,2-a]pyridin-2-yl-4H-quinolizin-1-yl]-1,3-benzoxazole with MolForge

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Related Compounds

2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-cyclopropyl-1,3,4-thiadiazole;5-tert-butyl-3-cyclopropyl-1,2,4-thiadiazole;2-tert-butyl-4-cyclopropyl-1,3-thiazole;bis(2-tert-butyl-4,5-dimethyl-1,3-thiazole);bis(2-tert-butyl-5-methyl-1,3,4-thiadiazole);tetrakis(5-tert-butyl-3-methyl-1,2,4-thiadiazole);2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 161707320
[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
CID 169163025
[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 169163106
[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
CID 169163215
(2-tert-butyl-1,3-thiazol-5-yl)-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 169163303
[(4S)-4-(4-fluoro-1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-methyl-2-pyridin-2-yl-1,3-oxazol-5-yl)methanone
CID 169167372
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-pyridin-2-yl-1,3-oxazol-5-yl]methanone
CID 169167464
1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 170145314
1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-5-yl)propan-1-one
CID 176372128
1-[(4S)-4-(4-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 176372153
N-[5-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]pyrazin-2-yl]-5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-amine
CID 59295276
N-[6-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine
CID 59679872

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-imidazo[1,2-a]pyridin-2-yl-4H-quinolizin-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-imidazo[1,2-a]pyridin-2-yl-4H-quinolizin-1-yl]-1,3-benzoxazole (CID 141222485) is 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-imidazo[1,2-a]pyridin-2-yl-4H-quinolizin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-imidazo[1,2-a]pyridin-2-yl-4H-quinolizin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-imidazo[1,2-a]pyridin-2-yl-4H-quinolizin-1-yl]-1,3-benzoxazole is C1=CC2=C(c3nc4ccccc4o3)C(c3nc4ccccc4s3)=C(c3cn4ccccc4n3)C(c3nc4ccccc4[nH]3)N2C=C1.
What is the InChIKey of 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-imidazo[1,2-a]pyridin-2-yl-4H-quinolizin-1-yl]-1,3-benzoxazole?
The InChIKey is IHQVDEKMXBKLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N7OS/c1-2-12-23-22(11-1)39-35(40-23)34-31(26-21-43-19-9-8-18-30(43)38-26)33(37-42-25-14-4-6-17-29(25)46-37)32(27-15-7-10-20-44(27)34)36-41-24-13-3-5-16-28(24)45-36/h1-21,34H,(H,39,40).
What are the key properties of 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-imidazo[1,2-a]pyridin-2-yl-4H-quinolizin-1-yl]-1,3-benzoxazole?
2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-imidazo[1,2-a]pyridin-2-yl-4H-quinolizin-1-yl]-1,3-benzoxazole has a molecular weight of 613.71 g/mol, XLogP of 8.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-imidazo[1,2-a]pyridin-2-yl-4H-quinolizin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 141222485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).