5-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-4-one

C20H23N5O3 — CID 146344003

IUPAC5-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-4-one
SMILESCc1noc2c1C(=O)N(CCN1CCN(c3noc4ccccc34)CC1)CC2
InChIInChI=1S/C20H23N5O3/c1-14-18-17(28-21-14)6-7-25(20(18)26)13-10-23-8-11-24(12-9-23)19-15-4-2-3-5-16(15)27-22-19/h2-5H,6-13H2,1H3
InChIKeyAHZQKSCHGGUEEP-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.94
Rot. Bonds4

About 5-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-4-one

5-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-4-one (PubChem CID 146344003) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 5-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name5-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-4-one
PubChem CID146344003
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name5-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-4-one
SMILESCc1noc2c1C(=O)N(CCN1CCN(c3noc4ccccc34)CC1)CC2
InChIInChI=1S/C20H23N5O3/c1-14-18-17(28-21-14)6-7-25(20(18)26)13-10-23-8-11-24(12-9-23)19-15-4-2-3-5-16(15)27-22-19/h2-5H,6-13H2,1H3
InChIKeyAHZQKSCHGGUEEP-UHFFFAOYSA-N
XLogP1.94
TPSA78.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-4-one?
The IUPAC name of 5-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-4-one (CID 146344003) is 5-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-4-one.
What is the SMILES notation for 5-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-4-one?
The canonical SMILES for 5-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-4-one is Cc1noc2c1C(=O)N(CCN1CCN(c3noc4ccccc34)CC1)CC2.
What is the InChIKey of 5-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-4-one?
The InChIKey is AHZQKSCHGGUEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-14-18-17(28-21-14)6-7-25(20(18)26)13-10-23-8-11-24(12-9-23)19-15-4-2-3-5-16(15)27-22-19/h2-5H,6-13H2,1H3.
What are the key properties of 5-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-4-one?
5-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-4-one has a molecular weight of 381.44 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 146344003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).