N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-hydroxy-4-methylbenzamide

C27H27FN6O5 — CID 24757702

IUPACN-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-hydroxy-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(=O)N2CCN(c3ccc(-c4cc(CNc5ccon5)on4)cc3F)CC2)c(O)c1
InChIInChI=1S/C27H27FN6O5/c1-17-2-4-20(24(35)12-17)27(37)30-16-26(36)34-9-7-33(8-10-34)23-5-3-18(13-21(23)28)22-14-19(39-31-22)15-29-25-6-11-38-32-25/h2-6,11-14,35H,7-10,15-16H2,1H3,(H,29,32)(H,30,37)
InChIKeyBSJRTUKDUJWUFP-UHFFFAOYSA-N
MW534.55 g/mol
LogP3.17
Rot. Bonds8

About N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-hydroxy-4-methylbenzamide

N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-hydroxy-4-methylbenzamide (PubChem CID 24757702) has the molecular formula C27H27FN6O5 and a molecular weight of 534.55 g/mol. Its IUPAC name is N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-hydroxy-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-hydroxy-4-methylbenzamide
PubChem CID24757702
Molecular FormulaC27H27FN6O5
Molecular Weight534.55 g/mol
Exact Mass534.20
IUPAC NameN-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-hydroxy-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(=O)N2CCN(c3ccc(-c4cc(CNc5ccon5)on4)cc3F)CC2)c(O)c1
InChIInChI=1S/C27H27FN6O5/c1-17-2-4-20(24(35)12-17)27(37)30-16-26(36)34-9-7-33(8-10-34)23-5-3-18(13-21(23)28)22-14-19(39-31-22)15-29-25-6-11-38-32-25/h2-6,11-14,35H,7-10,15-16H2,1H3,(H,29,32)(H,30,37)
InChIKeyBSJRTUKDUJWUFP-UHFFFAOYSA-N
XLogP3.17
TPSA136.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.55
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-hydroxy-4-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-hydroxy-4-methylbenzamide?
The IUPAC name of N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-hydroxy-4-methylbenzamide (CID 24757702) is N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-hydroxy-4-methylbenzamide.
What is the SMILES notation for N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-hydroxy-4-methylbenzamide?
The canonical SMILES for N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-hydroxy-4-methylbenzamide is Cc1ccc(C(=O)NCC(=O)N2CCN(c3ccc(-c4cc(CNc5ccon5)on4)cc3F)CC2)c(O)c1.
What is the InChIKey of N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-hydroxy-4-methylbenzamide?
The InChIKey is BSJRTUKDUJWUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O5/c1-17-2-4-20(24(35)12-17)27(37)30-16-26(36)34-9-7-33(8-10-34)23-5-3-18(13-21(23)28)22-14-19(39-31-22)15-29-25-6-11-38-32-25/h2-6,11-14,35H,7-10,15-16H2,1H3,(H,29,32)(H,30,37).
What are the key properties of N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-hydroxy-4-methylbenzamide?
N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-hydroxy-4-methylbenzamide has a molecular weight of 534.55 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-hydroxy-4-methylbenzamide is sourced from PubChem (CID 24757702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).