tert-butyl N-(5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate

C18H26BrN3O4S — CID 91463623

IUPACtert-butyl N-(5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
SMILESCC#Cc1nc(N(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)sc1Br
InChIInChI=1S/C18H26BrN3O4S/c1-8-9-12-13(19)27-14(21-12)22(16(24)26-18(5,6)7)11-10-20-15(23)25-17(2,3)4/h10-11H2,1-7H3,(H,20,23)
InChIKeyDSQRPFAHOQGSJX-UHFFFAOYSA-N
MW460.39 g/mol
LogP4.54
Rot. Bonds4

About tert-butyl N-(5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate

tert-butyl N-(5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate (PubChem CID 91463623) has the molecular formula C18H26BrN3O4S and a molecular weight of 460.39 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
PubChem CID91463623
Molecular FormulaC18H26BrN3O4S
Molecular Weight460.39 g/mol
Exact Mass459.08
IUPAC Nametert-butyl N-(5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
SMILESCC#Cc1nc(N(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)sc1Br
InChIInChI=1S/C18H26BrN3O4S/c1-8-9-12-13(19)27-14(21-12)22(16(24)26-18(5,6)7)11-10-20-15(23)25-17(2,3)4/h10-11H2,1-7H3,(H,20,23)
InChIKeyDSQRPFAHOQGSJX-UHFFFAOYSA-N
XLogP4.54
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-(5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate (CID 91463623) is tert-butyl N-(5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate is CC#Cc1nc(N(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)sc1Br.
What is the InChIKey of tert-butyl N-(5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
The InChIKey is DSQRPFAHOQGSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O4S/c1-8-9-12-13(19)27-14(21-12)22(16(24)26-18(5,6)7)11-10-20-15(23)25-17(2,3)4/h10-11H2,1-7H3,(H,20,23).
What are the key properties of tert-butyl N-(5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
tert-butyl N-(5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate has a molecular weight of 460.39 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate is sourced from PubChem (CID 91463623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).