tert-butyl N-[4-[(5-formyl-2-methyl-1,3-thiazol-4-yl)oxymethyl]cyclohexyl]carbamate

C17H26N2O4S — CID 176961100

IUPACtert-butyl N-[4-[(5-formyl-2-methyl-1,3-thiazol-4-yl)oxymethyl]cyclohexyl]carbamate
SMILESCc1nc(OCC2CCC(NC(=O)OC(C)(C)C)CC2)c(C=O)s1
InChIInChI=1S/C17H26N2O4S/c1-11-18-15(14(9-20)24-11)22-10-12-5-7-13(8-6-12)19-16(21)23-17(2,3)4/h9,12-13H,5-8,10H2,1-4H3,(H,19,21)
InChIKeyWPIQMSQLHFWOPH-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.73
Rot. Bonds5

About tert-butyl N-[4-[(5-formyl-2-methyl-1,3-thiazol-4-yl)oxymethyl]cyclohexyl]carbamate

tert-butyl N-[4-[(5-formyl-2-methyl-1,3-thiazol-4-yl)oxymethyl]cyclohexyl]carbamate (PubChem CID 176961100) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is tert-butyl N-[4-[(5-formyl-2-methyl-1,3-thiazol-4-yl)oxymethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(5-formyl-2-methyl-1,3-thiazol-4-yl)oxymethyl]cyclohexyl]carbamate
PubChem CID176961100
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Nametert-butyl N-[4-[(5-formyl-2-methyl-1,3-thiazol-4-yl)oxymethyl]cyclohexyl]carbamate
SMILESCc1nc(OCC2CCC(NC(=O)OC(C)(C)C)CC2)c(C=O)s1
InChIInChI=1S/C17H26N2O4S/c1-11-18-15(14(9-20)24-11)22-10-12-5-7-13(8-6-12)19-16(21)23-17(2,3)4/h9,12-13H,5-8,10H2,1-4H3,(H,19,21)
InChIKeyWPIQMSQLHFWOPH-UHFFFAOYSA-N
XLogP3.73
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[(5-methyl-1,3-thiazol-2-yl)methylamino]cyclohexyl]carbamate
CID 103948517
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl N-ethylcarbamate
CID 176736316
tert-butyl N-[1-(2-methyl-4-propyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]carbamate
CID 71708240
tert-butyl N-[3-(2-oxobutyl)cyclopentyl]carbamate
CID 165465288
tert-butyl N-[4-[(tert-butylsulfinylamino)methyl]cyclohexyl]carbamate
CID 159288412
tert-butyl N-[4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxymethyl]cyclohexyl]carbamate
CID 170442416
tert-butyl N-[4-[[(1R)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]amino]cyclohexyl]carbamate
CID 97103222
tert-butyl N-(4-aminocyclohexyl)carbamate;dihydrochloride
CID 140801985
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-(4-aminocyclooctyl)carbamate
CID 147656644
tert-butyl N-cyclopropylcarbamate;ethene;ethyl formate
CID 143611566
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid
CID 91444664

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(5-formyl-2-methyl-1,3-thiazol-4-yl)oxymethyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(5-formyl-2-methyl-1,3-thiazol-4-yl)oxymethyl]cyclohexyl]carbamate (CID 176961100) is tert-butyl N-[4-[(5-formyl-2-methyl-1,3-thiazol-4-yl)oxymethyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(5-formyl-2-methyl-1,3-thiazol-4-yl)oxymethyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(5-formyl-2-methyl-1,3-thiazol-4-yl)oxymethyl]cyclohexyl]carbamate is Cc1nc(OCC2CCC(NC(=O)OC(C)(C)C)CC2)c(C=O)s1.
What is the InChIKey of tert-butyl N-[4-[(5-formyl-2-methyl-1,3-thiazol-4-yl)oxymethyl]cyclohexyl]carbamate?
The InChIKey is WPIQMSQLHFWOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-11-18-15(14(9-20)24-11)22-10-12-5-7-13(8-6-12)19-16(21)23-17(2,3)4/h9,12-13H,5-8,10H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[4-[(5-formyl-2-methyl-1,3-thiazol-4-yl)oxymethyl]cyclohexyl]carbamate?
tert-butyl N-[4-[(5-formyl-2-methyl-1,3-thiazol-4-yl)oxymethyl]cyclohexyl]carbamate has a molecular weight of 354.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(5-formyl-2-methyl-1,3-thiazol-4-yl)oxymethyl]cyclohexyl]carbamate is sourced from PubChem (CID 176961100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).