N-[(5-chlorothiophen-2-yl)methyl]-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide

C12H16ClN3O3S — CID 77033295

IUPACN-[(5-chlorothiophen-2-yl)methyl]-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
SMILESNC(=NO)C1(C(=O)NCc2ccc(Cl)s2)CCOCC1
InChIInChI=1S/C12H16ClN3O3S/c13-9-2-1-8(20-9)7-15-11(17)12(10(14)16-18)3-5-19-6-4-12/h1-2,18H,3-7H2,(H2,14,16)(H,15,17)
InChIKeyMXWALUBXPQMOLD-UHFFFAOYSA-N
MW317.80 g/mol
LogP1.56
Rot. Bonds4

About N-[(5-chlorothiophen-2-yl)methyl]-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide

N-[(5-chlorothiophen-2-yl)methyl]-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide (PubChem CID 77033295) has the molecular formula C12H16ClN3O3S and a molecular weight of 317.80 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
PubChem CID77033295
Molecular FormulaC12H16ClN3O3S
Molecular Weight317.80 g/mol
Exact Mass317.06
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
SMILESNC(=NO)C1(C(=O)NCc2ccc(Cl)s2)CCOCC1
InChIInChI=1S/C12H16ClN3O3S/c13-9-2-1-8(20-9)7-15-11(17)12(10(14)16-18)3-5-19-6-4-12/h1-2,18H,3-7H2,(H2,14,16)(H,15,17)
InChIKeyMXWALUBXPQMOLD-UHFFFAOYSA-N
XLogP1.56
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 106041309
N-[(5-bromothiophen-2-yl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80594461
4-[(E)-N'-hydroxycarbamimidoyl]-N-(pyridazin-3-ylmethyl)oxane-4-carboxamide
CID 106897399
1-(N'-hydroxycarbamimidoyl)-N-[(5-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide
CID 76932956
4-(N'-hydroxycarbamimidoyl)-N-(1,2,4-oxadiazol-3-ylmethyl)oxane-4-carboxamide
CID 106405899
4-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide
CID 114957243
1-(aminomethyl)-N-[(5-chlorothiophen-2-yl)methyl]cyclohexane-1-carboxamide
CID 115437904
4-(N'-hydroxycarbamimidoyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]oxane-4-carboxamide
CID 76921523
N-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920212
N-[(2-chlorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80591093
4-(N'-hydroxycarbamimidoyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]oxane-4-carboxamide
CID 76927078
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 77061712

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide (CID 77033295) is N-[(5-chlorothiophen-2-yl)methyl]-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide is NC(=NO)C1(C(=O)NCc2ccc(Cl)s2)CCOCC1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
The InChIKey is MXWALUBXPQMOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3S/c13-9-2-1-8(20-9)7-15-11(17)12(10(14)16-18)3-5-19-6-4-12/h1-2,18H,3-7H2,(H2,14,16)(H,15,17).
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
N-[(5-chlorothiophen-2-yl)methyl]-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide has a molecular weight of 317.80 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide is sourced from PubChem (CID 77033295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).