tert-butyl N-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C15H24N4O5S — CID 172766157

IUPACtert-butyl N-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1nc(C(N)=NO)cs1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H24N4O5S/c1-14(2,3)23-12(20)19(13(21)24-15(4,5)6)7-10-17-9(8-25-10)11(16)18-22/h8,22H,7H2,1-6H3,(H2,16,18)
InChIKeyMILURYWFFLMIMP-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.91
Rot. Bonds3

About tert-butyl N-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 172766157) has the molecular formula C15H24N4O5S and a molecular weight of 372.45 g/mol. Its IUPAC name is tert-butyl N-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID172766157
Molecular FormulaC15H24N4O5S
Molecular Weight372.45 g/mol
Exact Mass372.15
IUPAC Nametert-butyl N-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1nc(C(N)=NO)cs1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H24N4O5S/c1-14(2,3)23-12(20)19(13(21)24-15(4,5)6)7-10-17-9(8-25-10)11(16)18-22/h8,22H,7H2,1-6H3,(H2,16,18)
InChIKeyMILURYWFFLMIMP-UHFFFAOYSA-N
XLogP2.91
TPSA127.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 172798732
tert-butyl N-[[4-(diethoxyphosphanylmethyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 129047166
tert-butyl N-[[5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 145206858
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-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 177190571
tert-butyl 5-chloro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate
CID 155636535
2-(aminomethyl)-N-methyl-N-(2-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 66379063
tert-butyl N-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)-2-oxoethyl]carbamate
CID 165465370
2-(diethylaminomethyl)-1,3-thiazole-4-carbohydrazide
CID 82515623
tert-butyl N-amino-N-(4-bromo-1,3-thiazol-2-yl)carbamate
CID 174579693

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 172766157) is tert-butyl N-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(Cc1nc(C(N)=NO)cs1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is MILURYWFFLMIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O5S/c1-14(2,3)23-12(20)19(13(21)24-15(4,5)6)7-10-17-9(8-25-10)11(16)18-22/h8,22H,7H2,1-6H3,(H2,16,18).
What are the key properties of tert-butyl N-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 372.45 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 172766157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).