[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]-[(3S)-oxolan-3-yl]methyl] carbamate

C23H24N4O6 — CID 126753224

IUPAC[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]-[(3S)-oxolan-3-yl]methyl] carbamate
SMILESCOc1cc(NC(=O)Nc2cccc(C(OC(N)=O)[C@H]3CCOC3)c2)ccc1-c1cnco1
InChIInChI=1S/C23H24N4O6/c1-30-19-10-17(5-6-18(19)20-11-25-13-32-20)27-23(29)26-16-4-2-3-14(9-16)21(33-22(24)28)15-7-8-31-12-15/h2-6,9-11,13,15,21H,7-8,12H2,1H3,(H2,24,28)(H2,26,27,29)/t15-,21?/m0/s1
InChIKeyUMBLOYRDZAJUOF-ZDGMYTEDSA-N
MW452.47 g/mol
LogP4.17
Rot. Bonds7

About [[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]-[(3S)-oxolan-3-yl]methyl] carbamate

[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]-[(3S)-oxolan-3-yl]methyl] carbamate (PubChem CID 126753224) has the molecular formula C23H24N4O6 and a molecular weight of 452.47 g/mol. Its IUPAC name is [[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]-[(3S)-oxolan-3-yl]methyl] carbamate.

Molecular Properties

Compound Name[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]-[(3S)-oxolan-3-yl]methyl] carbamate
PubChem CID126753224
Molecular FormulaC23H24N4O6
Molecular Weight452.47 g/mol
Exact Mass452.17
IUPAC Name[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]-[(3S)-oxolan-3-yl]methyl] carbamate
SMILESCOc1cc(NC(=O)Nc2cccc(C(OC(N)=O)[C@H]3CCOC3)c2)ccc1-c1cnco1
InChIInChI=1S/C23H24N4O6/c1-30-19-10-17(5-6-18(19)20-11-25-13-32-20)27-23(29)26-16-4-2-3-14(9-16)21(33-22(24)28)15-7-8-31-12-15/h2-6,9-11,13,15,21H,7-8,12H2,1H3,(H2,24,28)(H2,26,27,29)/t15-,21?/m0/s1
InChIKeyUMBLOYRDZAJUOF-ZDGMYTEDSA-N
XLogP4.17
TPSA137.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]-[(3S)-oxolan-3-yl]methyl] carbamate?
The IUPAC name of [[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]-[(3S)-oxolan-3-yl]methyl] carbamate (CID 126753224) is [[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]-[(3S)-oxolan-3-yl]methyl] carbamate.
What is the SMILES notation for [[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]-[(3S)-oxolan-3-yl]methyl] carbamate?
The canonical SMILES for [[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]-[(3S)-oxolan-3-yl]methyl] carbamate is COc1cc(NC(=O)Nc2cccc(C(OC(N)=O)[C@H]3CCOC3)c2)ccc1-c1cnco1.
What is the InChIKey of [[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]-[(3S)-oxolan-3-yl]methyl] carbamate?
The InChIKey is UMBLOYRDZAJUOF-ZDGMYTEDSA-N. The full InChI is InChI=1S/C23H24N4O6/c1-30-19-10-17(5-6-18(19)20-11-25-13-32-20)27-23(29)26-16-4-2-3-14(9-16)21(33-22(24)28)15-7-8-31-12-15/h2-6,9-11,13,15,21H,7-8,12H2,1H3,(H2,24,28)(H2,26,27,29)/t15-,21?/m0/s1.
What are the key properties of [[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]-[(3S)-oxolan-3-yl]methyl] carbamate?
[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]-[(3S)-oxolan-3-yl]methyl] carbamate has a molecular weight of 452.47 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]-[(3S)-oxolan-3-yl]methyl] carbamate is sourced from PubChem (CID 126753224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).