N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide

C17H18N4O4S — CID 122514418

IUPACN-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide
SMILESO=C(/C=C/c1ccccc1NC(=O)c1cnc(N2CCOCC2)s1)NO
InChIInChI=1S/C17H18N4O4S/c22-15(20-24)6-5-12-3-1-2-4-13(12)19-16(23)14-11-18-17(26-14)21-7-9-25-10-8-21/h1-6,11,24H,7-10H2,(H,19,23)(H,20,22)/b6-5+
InChIKeyOLVNWBUAVDBADY-AATRIKPKSA-N
MW374.42 g/mol
LogP1.75
Rot. Bonds5

About N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide

N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide (PubChem CID 122514418) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide
PubChem CID122514418
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC NameN-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide
SMILESO=C(/C=C/c1ccccc1NC(=O)c1cnc(N2CCOCC2)s1)NO
InChIInChI=1S/C17H18N4O4S/c22-15(20-24)6-5-12-3-1-2-4-13(12)19-16(23)14-11-18-17(26-14)21-7-9-25-10-8-21/h1-6,11,24H,7-10H2,(H,19,23)(H,20,22)/b6-5+
InChIKeyOLVNWBUAVDBADY-AATRIKPKSA-N
XLogP1.75
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide (CID 122514418) is N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide is O=C(/C=C/c1ccccc1NC(=O)c1cnc(N2CCOCC2)s1)NO.
What is the InChIKey of N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide?
The InChIKey is OLVNWBUAVDBADY-AATRIKPKSA-N. The full InChI is InChI=1S/C17H18N4O4S/c22-15(20-24)6-5-12-3-1-2-4-13(12)19-16(23)14-11-18-17(26-14)21-7-9-25-10-8-21/h1-6,11,24H,7-10H2,(H,19,23)(H,20,22)/b6-5+.
What are the key properties of N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide?
N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide has a molecular weight of 374.42 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 122514418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).