5-chloro-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1,3-benzoxazole

C20H18ClN5O — CID 108776801

IUPAC5-chloro-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1,3-benzoxazole
SMILESCc1nc2ccccc2nc1N1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C20H18ClN5O/c1-13-19(23-16-5-3-2-4-15(16)22-13)25-8-10-26(11-9-25)20-24-17-12-14(21)6-7-18(17)27-20/h2-7,12H,8-11H2,1H3
InChIKeyZZNUTMLLFQTTLV-UHFFFAOYSA-N
MW379.85 g/mol
LogP4.06
Rot. Bonds2

About 5-chloro-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1,3-benzoxazole

5-chloro-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1,3-benzoxazole (PubChem CID 108776801) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is 5-chloro-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1,3-benzoxazole
PubChem CID108776801
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC Name5-chloro-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1,3-benzoxazole
SMILESCc1nc2ccccc2nc1N1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C20H18ClN5O/c1-13-19(23-16-5-3-2-4-15(16)22-13)25-8-10-26(11-9-25)20-24-17-12-14(21)6-7-18(17)27-20/h2-7,12H,8-11H2,1H3
InChIKeyZZNUTMLLFQTTLV-UHFFFAOYSA-N
XLogP4.06
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1,3-benzoxazole (CID 108776801) is 5-chloro-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1,3-benzoxazole is Cc1nc2ccccc2nc1N1CCN(c2nc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of 5-chloro-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1,3-benzoxazole?
The InChIKey is ZZNUTMLLFQTTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O/c1-13-19(23-16-5-3-2-4-15(16)22-13)25-8-10-26(11-9-25)20-24-17-12-14(21)6-7-18(17)27-20/h2-7,12H,8-11H2,1H3.
What are the key properties of 5-chloro-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1,3-benzoxazole?
5-chloro-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1,3-benzoxazole has a molecular weight of 379.85 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 108776801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).