tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]propyl]carbamate

C12H18BrN3O3S — CID 167230577

IUPACtert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)c1csc(Br)n1
InChIInChI=1S/C12H18BrN3O3S/c1-12(2,3)19-11(18)15-6-4-5-14-9(17)8-7-20-10(13)16-8/h7H,4-6H2,1-3H3,(H,14,17)(H,15,18)
InChIKeyCRNSCEWKBCYHBG-UHFFFAOYSA-N
MW364.27 g/mol
LogP2.55
Rot. Bonds5

About tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]propyl]carbamate

tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]propyl]carbamate (PubChem CID 167230577) has the molecular formula C12H18BrN3O3S and a molecular weight of 364.27 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]propyl]carbamate
PubChem CID167230577
Molecular FormulaC12H18BrN3O3S
Molecular Weight364.27 g/mol
Exact Mass363.03
IUPAC Nametert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)c1csc(Br)n1
InChIInChI=1S/C12H18BrN3O3S/c1-12(2,3)19-11(18)15-6-4-5-14-9(17)8-7-20-10(13)16-8/h7H,4-6H2,1-3H3,(H,14,17)(H,15,18)
InChIKeyCRNSCEWKBCYHBG-UHFFFAOYSA-N
XLogP2.55
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropyl]carbamate
CID 165465018
4-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 119171014
tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate
CID 18510355
tert-butyl N-[3-oxo-3-[3-(pyridine-2-carbonylamino)propylamino]propyl]carbamate
CID 108921655
tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate
CID 115619288
tert-butyl N-[2-(pyridine-2-carbonylamino)ethyl]carbamate
CID 47453309
tert-butyl N-[3-(5-bromo-1,3-thiazol-4-yl)propyl]carbamate
CID 142484370
tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate
CID 125470334
tert-butyl N-[4-[(4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate
CID 47116057
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755
tert-butyl N-[3-[(4-hydroxybenzoyl)amino]propyl]carbamate
CID 118973665
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]propyl]carbamate (CID 167230577) is tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(=O)c1csc(Br)n1.
What is the InChIKey of tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]propyl]carbamate?
The InChIKey is CRNSCEWKBCYHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O3S/c1-12(2,3)19-11(18)15-6-4-5-14-9(17)8-7-20-10(13)16-8/h7H,4-6H2,1-3H3,(H,14,17)(H,15,18).
What are the key properties of tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]propyl]carbamate?
tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]propyl]carbamate has a molecular weight of 364.27 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]propyl]carbamate is sourced from PubChem (CID 167230577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).