methyl 2-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1,3-oxazole-4-carboxylate

C27H31FN4O4 — CID 58055766

IUPACmethyl 2-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1,3-oxazole-4-carboxylate
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3nc(C(=O)OC)co3)cc2F)CC1
InChIInChI=1S/C27H31FN4O4/c1-4-30(5-2)26(33)24(19-9-7-6-8-10-19)32-15-13-31(14-16-32)23-12-11-20(17-21(23)28)25-29-22(18-36-25)27(34)35-3/h6-12,17-18,24H,4-5,13-16H2,1-3H3
InChIKeySGSGDSSADVSSBV-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.00
Rot. Bonds8

About methyl 2-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1,3-oxazole-4-carboxylate

methyl 2-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1,3-oxazole-4-carboxylate (PubChem CID 58055766) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is methyl 2-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1,3-oxazole-4-carboxylate
PubChem CID58055766
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Namemethyl 2-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1,3-oxazole-4-carboxylate
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3nc(C(=O)OC)co3)cc2F)CC1
InChIInChI=1S/C27H31FN4O4/c1-4-30(5-2)26(33)24(19-9-7-6-8-10-19)32-15-13-31(14-16-32)23-12-11-20(17-21(23)28)25-29-22(18-36-25)27(34)35-3/h6-12,17-18,24H,4-5,13-16H2,1-3H3
InChIKeySGSGDSSADVSSBV-UHFFFAOYSA-N
XLogP4.00
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1,3-oxazole-4-carboxylate (CID 58055766) is methyl 2-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1,3-oxazole-4-carboxylate is CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3nc(C(=O)OC)co3)cc2F)CC1.
What is the InChIKey of methyl 2-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1,3-oxazole-4-carboxylate?
The InChIKey is SGSGDSSADVSSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-4-30(5-2)26(33)24(19-9-7-6-8-10-19)32-15-13-31(14-16-32)23-12-11-20(17-21(23)28)25-29-22(18-36-25)27(34)35-3/h6-12,17-18,24H,4-5,13-16H2,1-3H3.
What are the key properties of methyl 2-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1,3-oxazole-4-carboxylate?
methyl 2-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1,3-oxazole-4-carboxylate has a molecular weight of 494.57 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 58055766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).