tert-butyl N-[[5-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C16H25N3O5S — CID 172798732

IUPACtert-butyl N-[[5-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C(N)=NO)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O5S/c1-15(2,3)23-13(20)19(14(21)24-16(4,5)6)9-10-7-8-11(25-10)12(17)18-22/h7-8,22H,9H2,1-6H3,(H2,17,18)
InChIKeyQOESITKRUQUNCL-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.51
Rot. Bonds3

About tert-butyl N-[[5-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[5-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 172798732) has the molecular formula C16H25N3O5S and a molecular weight of 371.46 g/mol. Its IUPAC name is tert-butyl N-[[5-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID172798732
Molecular FormulaC16H25N3O5S
Molecular Weight371.46 g/mol
Exact Mass371.15
IUPAC Nametert-butyl N-[[5-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C(N)=NO)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O5S/c1-15(2,3)23-13(20)19(14(21)24-16(4,5)6)9-10-7-8-11(25-10)12(17)18-22/h7-8,22H,9H2,1-6H3,(H2,17,18)
InChIKeyQOESITKRUQUNCL-UHFFFAOYSA-N
XLogP3.51
TPSA114.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze tert-butyl N-[[5-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 145206858
tert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 177190571
tert-butyl N-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 172766157
tert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163224874
tert-butyl N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]-N-methylcarbamate
CID 168951101
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[4-(N'-methylsulfonylcarbamimidoyl)thiophen-2-yl]methyl]carbamate
CID 172855404
tert-butyl N-[[4-[(E)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]-N-methylcarbamate
CID 163226604
tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylcarbamate
CID 76979061
tert-butyl 5-(2-aminoethyl)thiophene-2-carboxylate;hydrochloride
CID 67398215
tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-chlorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 139702571
tert-butyl (2R,4S)-2-[[(2S)-5-[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]-3-oxopentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
CID 172916982
5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]thiophene-2-carboxylic acid
CID 22285238

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 172798732) is tert-butyl N-[[5-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(C(N)=NO)s1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is QOESITKRUQUNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5S/c1-15(2,3)23-13(20)19(14(21)24-16(4,5)6)9-10-7-8-11(25-10)12(17)18-22/h7-8,22H,9H2,1-6H3,(H2,17,18).
What are the key properties of tert-butyl N-[[5-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[[5-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 371.46 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 172798732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).