methyl (E)-4-[[4-(5-chloro-1,3-benzoxazol-2-yl)morpholin-2-yl]methylamino]-4-oxobut-2-enoate

C17H18ClN3O5 — CID 146099516

IUPACmethyl (E)-4-[[4-(5-chloro-1,3-benzoxazol-2-yl)morpholin-2-yl]methylamino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCC1CN(c2nc3cc(Cl)ccc3o2)CCO1
InChIInChI=1S/C17H18ClN3O5/c1-24-16(23)5-4-15(22)19-9-12-10-21(6-7-25-12)17-20-13-8-11(18)2-3-14(13)26-17/h2-5,8,12H,6-7,9-10H2,1H3,(H,19,22)/b5-4+
InChIKeyCSBQNQALWXDDTG-SNAWJCMRSA-N
MW379.80 g/mol
LogP1.53
Rot. Bonds5

About methyl (E)-4-[[4-(5-chloro-1,3-benzoxazol-2-yl)morpholin-2-yl]methylamino]-4-oxobut-2-enoate

methyl (E)-4-[[4-(5-chloro-1,3-benzoxazol-2-yl)morpholin-2-yl]methylamino]-4-oxobut-2-enoate (PubChem CID 146099516) has the molecular formula C17H18ClN3O5 and a molecular weight of 379.80 g/mol. Its IUPAC name is methyl (E)-4-[[4-(5-chloro-1,3-benzoxazol-2-yl)morpholin-2-yl]methylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[4-(5-chloro-1,3-benzoxazol-2-yl)morpholin-2-yl]methylamino]-4-oxobut-2-enoate
PubChem CID146099516
Molecular FormulaC17H18ClN3O5
Molecular Weight379.80 g/mol
Exact Mass379.09
IUPAC Namemethyl (E)-4-[[4-(5-chloro-1,3-benzoxazol-2-yl)morpholin-2-yl]methylamino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCC1CN(c2nc3cc(Cl)ccc3o2)CCO1
InChIInChI=1S/C17H18ClN3O5/c1-24-16(23)5-4-15(22)19-9-12-10-21(6-7-25-12)17-20-13-8-11(18)2-3-14(13)26-17/h2-5,8,12H,6-7,9-10H2,1H3,(H,19,22)/b5-4+
InChIKeyCSBQNQALWXDDTG-SNAWJCMRSA-N
XLogP1.53
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4-[[4-(5-chloro-1,3-benzoxazol-2-yl)morpholin-2-yl]methylamino]-4-oxobut-2-enoate with MolForge

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Related Compounds

1-(5-chloro-1,3-benzoxazol-2-yl)-N-[[1-(methoxymethyl)cyclobutyl]methyl]piperidine-3-carboxamide
CID 155505078
ethyl 1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46735169
5-chloro-2-pyrrolidin-1-yl-1,3-benzoxazole
CID 119084724
5-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methylcarbamoyl]furan-2-carboxylic acid
CID 163367580
1-(5-chloro-1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]piperidine-3-carboxamide
CID 155497627
1-(6-chloro-1,3-benzoxazol-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 154569216
2-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide
CID 165432232
1-(5-chloro-1,3-benzoxazol-2-yl)-N-cyclopropylpiperidine-4-carboxamide
CID 163349240
1-(5-chloro-1,3-benzoxazol-2-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide
CID 154567273
[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanol
CID 172882629
1-(5-chloro-1,3-benzoxazol-2-yl)-N-(1-ethoxy-2-methylpropan-2-yl)piperidine-3-carboxamide;formic acid
CID 163333712
5-chloro-2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-benzoxazole
CID 171335686

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[4-(5-chloro-1,3-benzoxazol-2-yl)morpholin-2-yl]methylamino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[[4-(5-chloro-1,3-benzoxazol-2-yl)morpholin-2-yl]methylamino]-4-oxobut-2-enoate (CID 146099516) is methyl (E)-4-[[4-(5-chloro-1,3-benzoxazol-2-yl)morpholin-2-yl]methylamino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[[4-(5-chloro-1,3-benzoxazol-2-yl)morpholin-2-yl]methylamino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[[4-(5-chloro-1,3-benzoxazol-2-yl)morpholin-2-yl]methylamino]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)NCC1CN(c2nc3cc(Cl)ccc3o2)CCO1.
What is the InChIKey of methyl (E)-4-[[4-(5-chloro-1,3-benzoxazol-2-yl)morpholin-2-yl]methylamino]-4-oxobut-2-enoate?
The InChIKey is CSBQNQALWXDDTG-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H18ClN3O5/c1-24-16(23)5-4-15(22)19-9-12-10-21(6-7-25-12)17-20-13-8-11(18)2-3-14(13)26-17/h2-5,8,12H,6-7,9-10H2,1H3,(H,19,22)/b5-4+.
What are the key properties of methyl (E)-4-[[4-(5-chloro-1,3-benzoxazol-2-yl)morpholin-2-yl]methylamino]-4-oxobut-2-enoate?
methyl (E)-4-[[4-(5-chloro-1,3-benzoxazol-2-yl)morpholin-2-yl]methylamino]-4-oxobut-2-enoate has a molecular weight of 379.80 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[4-(5-chloro-1,3-benzoxazol-2-yl)morpholin-2-yl]methylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 146099516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).