tert-butyl N-[5-[bis(2-ethoxyethyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate

C18H31N3O5S — CID 11452384

IUPACtert-butyl N-[5-[bis(2-ethoxyethyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
SMILESCCOCCN(CCOCC)C(=O)c1sc(NC(=O)OC(C)(C)C)nc1C
InChIInChI=1S/C18H31N3O5S/c1-7-24-11-9-21(10-12-25-8-2)15(22)14-13(3)19-16(27-14)20-17(23)26-18(4,5)6/h7-12H2,1-6H3,(H,19,20,23)
InChIKeyDKIHXMKOCLCAKA-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.31
Rot. Bonds10

About tert-butyl N-[5-[bis(2-ethoxyethyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-[bis(2-ethoxyethyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate (PubChem CID 11452384) has the molecular formula C18H31N3O5S and a molecular weight of 401.53 g/mol. Its IUPAC name is tert-butyl N-[5-[bis(2-ethoxyethyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[bis(2-ethoxyethyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
PubChem CID11452384
Molecular FormulaC18H31N3O5S
Molecular Weight401.53 g/mol
Exact Mass401.20
IUPAC Nametert-butyl N-[5-[bis(2-ethoxyethyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
SMILESCCOCCN(CCOCC)C(=O)c1sc(NC(=O)OC(C)(C)C)nc1C
InChIInChI=1S/C18H31N3O5S/c1-7-24-11-9-21(10-12-25-8-2)15(22)14-13(3)19-16(27-14)20-17(23)26-18(4,5)6/h7-12H2,1-6H3,(H,19,20,23)
InChIKeyDKIHXMKOCLCAKA-UHFFFAOYSA-N
XLogP3.31
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[bis(2-ethoxyethyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[bis(2-ethoxyethyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate (CID 11452384) is tert-butyl N-[5-[bis(2-ethoxyethyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[bis(2-ethoxyethyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[bis(2-ethoxyethyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate is CCOCCN(CCOCC)C(=O)c1sc(NC(=O)OC(C)(C)C)nc1C.
What is the InChIKey of tert-butyl N-[5-[bis(2-ethoxyethyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate?
The InChIKey is DKIHXMKOCLCAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O5S/c1-7-24-11-9-21(10-12-25-8-2)15(22)14-13(3)19-16(27-14)20-17(23)26-18(4,5)6/h7-12H2,1-6H3,(H,19,20,23).
What are the key properties of tert-butyl N-[5-[bis(2-ethoxyethyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[bis(2-ethoxyethyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate has a molecular weight of 401.53 g/mol, XLogP of 3.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[bis(2-ethoxyethyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 11452384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).