1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]amino]piperidin-1-yl]ethanone

C22H22N6O2 — CID 70798678

IUPAC1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2ncnc3ccc(-c4ccc5oc(N)nc5c4)cc23)CC1
InChIInChI=1S/C22H22N6O2/c1-13(29)28-8-6-16(7-9-28)26-21-17-10-14(2-4-18(17)24-12-25-21)15-3-5-20-19(11-15)27-22(23)30-20/h2-5,10-12,16H,6-9H2,1H3,(H2,23,27)(H,24,25,26)
InChIKeyYIIULLGGYCFMQR-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.44
Rot. Bonds3

About 1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]amino]piperidin-1-yl]ethanone

1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 70798678) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]amino]piperidin-1-yl]ethanone
PubChem CID70798678
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2ncnc3ccc(-c4ccc5oc(N)nc5c4)cc23)CC1
InChIInChI=1S/C22H22N6O2/c1-13(29)28-8-6-16(7-9-28)26-21-17-10-14(2-4-18(17)24-12-25-21)15-3-5-20-19(11-15)27-22(23)30-20/h2-5,10-12,16H,6-9H2,1H3,(H2,23,27)(H,24,25,26)
InChIKeyYIIULLGGYCFMQR-UHFFFAOYSA-N
XLogP3.44
TPSA110.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]amino]piperidin-1-yl]ethanone with MolForge

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Related Compounds

N-(2-methoxyethyl)-4-[[6-(3-methoxy-4-pyridinyl)quinazolin-2-yl]amino]benzamide
CID 71584401
cis-N-(4-(4-amino-1-(4-(4-methylpiperazin-1-yl)cyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl)-5,7-dimethylbenzo[d]oxazol-2-amine
CID 20817080
N-(4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)benzo[d]oxazol-2-amine
CID 24983254
4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((1-(4-(trifluoromethyl)pyrimidin-2-yl)piperidin-4-yl)methyl)benzamide
CID 25108841
N-(1-(3-(ethylamino)-4-methoxybenzyl)piperidin-4-yl)benzo[d]oxazol-2-amine
CID 46882708
1-((1H-indol-4-yl)methyl)-9-(benzo[d]oxazol-2-yl)-1,9-diazaspiro[5.5]undecan-2-one
CID 53259635
N-[4-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridin-6-yl]phenyl]acetamide
CID 57395712
5-[2-(4-Piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridin-6-yl]-1,3-dihydroindol-2-one
CID 57399234
[6-(2-Amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-piperazin-1-ylmethanone
CID 70798412
[6-(2-Amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 70798544
N-(2-cyclohexyl-1-pyridin-4-ylethyl)-5-methyl-1,3-benzoxazol-2-amine
CID 10382325
N-(2-cyclohexyl-1-pyridin-3-ylethyl)-5-methyl-1,3-benzoxazol-2-amine
CID 10427091

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]amino]piperidin-1-yl]ethanone (CID 70798678) is 1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2ncnc3ccc(-c4ccc5oc(N)nc5c4)cc23)CC1.
What is the InChIKey of 1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is YIIULLGGYCFMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-13(29)28-8-6-16(7-9-28)26-21-17-10-14(2-4-18(17)24-12-25-21)15-3-5-20-19(11-15)27-22(23)30-20/h2-5,10-12,16H,6-9H2,1H3,(H2,23,27)(H,24,25,26).
What are the key properties of 1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 402.46 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(2-amino-1,3-benzoxazol-5-yl)quinazolin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 70798678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).