N-tert-butyl-3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]propanamide

C12H17N5O3S — CID 115609150

IUPACN-tert-butyl-3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]propanamide
SMILESCC(C)(C)NC(=O)CCNc1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C12H17N5O3S/c1-12(2,3)15-8(18)4-5-13-9-10(17(19)20)16-6-7-21-11(16)14-9/h6-7,13H,4-5H2,1-3H3,(H,15,18)
InChIKeyQQECOUIMOLVMRW-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.02
Rot. Bonds5

About N-tert-butyl-3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]propanamide

N-tert-butyl-3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]propanamide (PubChem CID 115609150) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is N-tert-butyl-3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]propanamide
PubChem CID115609150
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC NameN-tert-butyl-3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]propanamide
SMILESCC(C)(C)NC(=O)CCNc1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C12H17N5O3S/c1-12(2,3)15-8(18)4-5-13-9-10(17(19)20)16-6-7-21-11(16)14-9/h6-7,13H,4-5H2,1-3H3,(H,15,18)
InChIKeyQQECOUIMOLVMRW-UHFFFAOYSA-N
XLogP2.02
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-N-propan-2-ylpropanamide
CID 115578507
N,N-diethyl-3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]propanamide
CID 60926523
N-(3-methylsulfonylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 47292439
N-(3-methylsulfanylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 63965950
N-(4-methylsulfanylbutyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 113238843
N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 60701927
N,N-dimethyl-2-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]acetamide
CID 43388438
N-hex-5-ynyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 103757363
3-methyl-3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butan-1-ol
CID 115650113
5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]imidazo[2,1-b][1,3]thiazol-6-amine
CID 63831888
5-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]imidazo[2,1-b][1,3]thiazol-6-amine
CID 79361286
N'-cyclopropyl-N'-methyl-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)ethane-1,2-diamine
CID 47981993

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]propanamide?
The IUPAC name of N-tert-butyl-3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]propanamide (CID 115609150) is N-tert-butyl-3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]propanamide.
What is the SMILES notation for N-tert-butyl-3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]propanamide?
The canonical SMILES for N-tert-butyl-3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]propanamide is CC(C)(C)NC(=O)CCNc1nc2sccn2c1[N+](=O)[O-].
What is the InChIKey of N-tert-butyl-3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]propanamide?
The InChIKey is QQECOUIMOLVMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-12(2,3)15-8(18)4-5-13-9-10(17(19)20)16-6-7-21-11(16)14-9/h6-7,13H,4-5H2,1-3H3,(H,15,18).
What are the key properties of N-tert-butyl-3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]propanamide?
N-tert-butyl-3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]propanamide has a molecular weight of 311.37 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]propanamide is sourced from PubChem (CID 115609150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).