2-[2-(1,3-oxazol-2-yl)-4-piperazin-1-yl-6-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-5-(2H-triazol-4-yl)phenyl]-1,3-benzoxazole

C29H24N10O2 — CID 140970769

IUPAC2-[2-(1,3-oxazol-2-yl)-4-piperazin-1-yl-6-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-5-(2H-triazol-4-yl)phenyl]-1,3-benzoxazole
SMILESc1c[nH]c(-c2c(-c3ncco3)c(-c3nc4ccccc4o3)c(-c3ccn[nH]3)c(-c3cn[nH]n3)c2N2CCNCC2)c1
InChIInChI=1S/C29H24N10O2/c1-2-6-21-17(4-1)35-29(41-21)25-22(19-7-9-33-36-19)24(20-16-34-38-37-20)27(39-13-10-30-11-14-39)23(18-5-3-8-31-18)26(25)28-32-12-15-40-28/h1-9,12,15-16,30-31H,10-11,13-14H2,(H,33,36)(H,34,37,38)
InChIKeyHEEOSVDMUOJDHB-UHFFFAOYSA-N
MW544.58 g/mol
LogP4.73
Rot. Bonds6

About 2-[2-(1,3-oxazol-2-yl)-4-piperazin-1-yl-6-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-5-(2H-triazol-4-yl)phenyl]-1,3-benzoxazole

2-[2-(1,3-oxazol-2-yl)-4-piperazin-1-yl-6-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-5-(2H-triazol-4-yl)phenyl]-1,3-benzoxazole (PubChem CID 140970769) has the molecular formula C29H24N10O2 and a molecular weight of 544.58 g/mol. Its IUPAC name is 2-[2-(1,3-oxazol-2-yl)-4-piperazin-1-yl-6-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-5-(2H-triazol-4-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(1,3-oxazol-2-yl)-4-piperazin-1-yl-6-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-5-(2H-triazol-4-yl)phenyl]-1,3-benzoxazole
PubChem CID140970769
Molecular FormulaC29H24N10O2
Molecular Weight544.58 g/mol
Exact Mass544.21
IUPAC Name2-[2-(1,3-oxazol-2-yl)-4-piperazin-1-yl-6-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-5-(2H-triazol-4-yl)phenyl]-1,3-benzoxazole
SMILESc1c[nH]c(-c2c(-c3ncco3)c(-c3nc4ccccc4o3)c(-c3ccn[nH]3)c(-c3cn[nH]n3)c2N2CCNCC2)c1
InChIInChI=1S/C29H24N10O2/c1-2-6-21-17(4-1)35-29(41-21)25-22(19-7-9-33-36-19)24(20-16-34-38-37-20)27(39-13-10-30-11-14-39)23(18-5-3-8-31-18)26(25)28-32-12-15-40-28/h1-9,12,15-16,30-31H,10-11,13-14H2,(H,33,36)(H,34,37,38)
InChIKeyHEEOSVDMUOJDHB-UHFFFAOYSA-N
XLogP4.73
TPSA153.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.58
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[2-(1,3-oxazol-2-yl)-4-piperazin-1-yl-6-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-5-(2H-triazol-4-yl)phenyl]-1,3-benzoxazole with MolForge

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Related Compounds

Nemiralisib
CID 49784002
2-(6-(1H-Indol-4-yl)-1H-indazol-4-yl)-5-((4-isopropylpiperazin-1-yl)methyl)oxazole hydrochloride
CID 49784084
Nemiralisib Succinate
CID 124220583
6-tert-butyl-1-benzofuran;6-tert-butyl-1,3-benzoxazole;1-tert-butyl-3,3-difluoroazetidine;6-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-2-methyl-1,3-dihydroisoindole;2-tert-butyl-4-methylfuran;6-tert-butyl-1-methylindazole;2-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-1-methylpyrazole;4-tert-butyl-1H-pyrazole;3-tert-butylquinoline;5-tert-butyl-4-(trifluoromethyl)-1,3-oxazole
CID 161969971
1-[5-[7-fluoro-4-(3-methoxy-4-pyridinyl)-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 177170043
1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(3-methoxy-4-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 177170076
4-(3-ethoxy-4-pyridinyl)-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
CID 177171383
1-[5-[7-fluoro-4-(3-methoxy-4-pyridinyl)-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177171610
(2S)-1-[[5-[3-(furan-2-yl)-1H-indazol-5-yl]-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
CID 11627043
4-(5-{[(2R,6S)-2,6-Dimethyl-4-morpholinyl]methyl}-1,3-oxazol-2-yl)-6-(1H-indol-4-yl)-1H-indazole
CID 49783927
6-(1H-indol-4-yl)-4-(5-(morpholinomethyl)oxazol-2-yl)-1h-indazole
CID 49784003
6-(1H-Indol-4-yl)-4-[5-(1-piperazinylmethyl)-1,3-oxazol-2-yl]-1H-indazole
CID 49784005

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-oxazol-2-yl)-4-piperazin-1-yl-6-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-5-(2H-triazol-4-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(1,3-oxazol-2-yl)-4-piperazin-1-yl-6-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-5-(2H-triazol-4-yl)phenyl]-1,3-benzoxazole (CID 140970769) is 2-[2-(1,3-oxazol-2-yl)-4-piperazin-1-yl-6-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-5-(2H-triazol-4-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(1,3-oxazol-2-yl)-4-piperazin-1-yl-6-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-5-(2H-triazol-4-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(1,3-oxazol-2-yl)-4-piperazin-1-yl-6-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-5-(2H-triazol-4-yl)phenyl]-1,3-benzoxazole is c1c[nH]c(-c2c(-c3ncco3)c(-c3nc4ccccc4o3)c(-c3ccn[nH]3)c(-c3cn[nH]n3)c2N2CCNCC2)c1.
What is the InChIKey of 2-[2-(1,3-oxazol-2-yl)-4-piperazin-1-yl-6-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-5-(2H-triazol-4-yl)phenyl]-1,3-benzoxazole?
The InChIKey is HEEOSVDMUOJDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N10O2/c1-2-6-21-17(4-1)35-29(41-21)25-22(19-7-9-33-36-19)24(20-16-34-38-37-20)27(39-13-10-30-11-14-39)23(18-5-3-8-31-18)26(25)28-32-12-15-40-28/h1-9,12,15-16,30-31H,10-11,13-14H2,(H,33,36)(H,34,37,38).
What are the key properties of 2-[2-(1,3-oxazol-2-yl)-4-piperazin-1-yl-6-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-5-(2H-triazol-4-yl)phenyl]-1,3-benzoxazole?
2-[2-(1,3-oxazol-2-yl)-4-piperazin-1-yl-6-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-5-(2H-triazol-4-yl)phenyl]-1,3-benzoxazole has a molecular weight of 544.58 g/mol, XLogP of 4.73, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-oxazol-2-yl)-4-piperazin-1-yl-6-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-5-(2H-triazol-4-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 140970769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).