tert-butyl N-[4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate

C12H18N4O5S — CID 175095293

IUPACtert-butyl N-[4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C12H18N4O5S/c1-12(2,3)21-11(18)13-6-4-5-8(17)15-10-14-7-9(22-10)16(19)20/h7H,4-6H2,1-3H3,(H,13,18)(H,14,15,17)
InChIKeyVFRFZJLMEFMXPV-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.29
Rot. Bonds6

About tert-butyl N-[4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate

tert-butyl N-[4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate (PubChem CID 175095293) has the molecular formula C12H18N4O5S and a molecular weight of 330.37 g/mol. Its IUPAC name is tert-butyl N-[4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate
PubChem CID175095293
Molecular FormulaC12H18N4O5S
Molecular Weight330.37 g/mol
Exact Mass330.10
IUPAC Nametert-butyl N-[4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C12H18N4O5S/c1-12(2,3)21-11(18)13-6-4-5-8(17)15-10-14-7-9(22-10)16(19)20/h7H,4-6H2,1-3H3,(H,13,18)(H,14,15,17)
InChIKeyVFRFZJLMEFMXPV-UHFFFAOYSA-N
XLogP2.29
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]carbamate
CID 102771164
6-[(5-nitro-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid
CID 15741046
tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate
CID 134033944
tert-butyl N-[4-[(4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate
CID 47116057
1-[3-(dimethylamino)propyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 58817802
2,2-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide
CID 4634913
N-(2-methoxyethyl)-3-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide
CID 102771025
3-(4-chlorophenyl)sulfanyl-N-(5-nitro-1,3-thiazol-2-yl)propanamide
CID 2985108
3-[(4-methylphenyl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide
CID 17154103
N'-(4-chlorophenyl)sulfonyl-N-(5-nitro-1,3-thiazol-2-yl)pentanediamide
CID 15741049
N-(5-nitro-1,3-thiazol-2-yl)-4-(phenylsulfamoyl)butanamide
CID 175100933
tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate
CID 9309121

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate (CID 175095293) is tert-butyl N-[4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of tert-butyl N-[4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate?
The InChIKey is VFRFZJLMEFMXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5S/c1-12(2,3)21-11(18)13-6-4-5-8(17)15-10-14-7-9(22-10)16(19)20/h7H,4-6H2,1-3H3,(H,13,18)(H,14,15,17).
What are the key properties of tert-butyl N-[4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate has a molecular weight of 330.37 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 175095293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).