N-(1-methoxypentan-2-yl)-5-nitro-1,3-thiazol-2-amine

C9H15N3O3S — CID 102770838

IUPACN-(1-methoxypentan-2-yl)-5-nitro-1,3-thiazol-2-amine
SMILESCCCC(COC)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C9H15N3O3S/c1-3-4-7(6-15-2)11-9-10-5-8(16-9)12(13)14/h5,7H,3-4,6H2,1-2H3,(H,10,11)
InChIKeyGFVAZCNDRJKQGI-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.28
Rot. Bonds7

About N-(1-methoxypentan-2-yl)-5-nitro-1,3-thiazol-2-amine

N-(1-methoxypentan-2-yl)-5-nitro-1,3-thiazol-2-amine (PubChem CID 102770838) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is N-(1-methoxypentan-2-yl)-5-nitro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(1-methoxypentan-2-yl)-5-nitro-1,3-thiazol-2-amine
PubChem CID102770838
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC NameN-(1-methoxypentan-2-yl)-5-nitro-1,3-thiazol-2-amine
SMILESCCCC(COC)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C9H15N3O3S/c1-3-4-7(6-15-2)11-9-10-5-8(16-9)12(13)14/h5,7H,3-4,6H2,1-2H3,(H,10,11)
InChIKeyGFVAZCNDRJKQGI-UHFFFAOYSA-N
XLogP2.28
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 2-(1-methoxypentan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 80572796
4-methoxy-2-[(5-nitro-1,3-thiazol-2-yl)amino]butanoic acid
CID 102769782
2-N-(1-methoxybutan-2-yl)-1,3-thiazole-2,5-diamine
CID 102768548
N-(1-methoxy-2-methylpropan-2-yl)-5-nitro-1,3-thiazol-2-amine
CID 102771057
2,6-dichloro-N-(1-methoxypentan-2-yl)-4-nitroaniline
CID 106891579
N-[4-(2-methoxyethoxy)butyl]-5-nitro-1,3-thiazol-2-amine
CID 102771044
N-(4-methylpentyl)-5-nitro-1,3-thiazol-2-amine
CID 102770556
(2R)-2-ethyl-N-(5-nitro-1,3-thiazol-2-yl)hexanamide
CID 7260906
(2R)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
CID 120964183
(2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
CID 120964548
N-(2-methoxyethyl)-3-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide
CID 102771025
5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)-1,3-thiazol-2-amine
CID 102770919

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypentan-2-yl)-5-nitro-1,3-thiazol-2-amine?
The IUPAC name of N-(1-methoxypentan-2-yl)-5-nitro-1,3-thiazol-2-amine (CID 102770838) is N-(1-methoxypentan-2-yl)-5-nitro-1,3-thiazol-2-amine.
What is the SMILES notation for N-(1-methoxypentan-2-yl)-5-nitro-1,3-thiazol-2-amine?
The canonical SMILES for N-(1-methoxypentan-2-yl)-5-nitro-1,3-thiazol-2-amine is CCCC(COC)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of N-(1-methoxypentan-2-yl)-5-nitro-1,3-thiazol-2-amine?
The InChIKey is GFVAZCNDRJKQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-3-4-7(6-15-2)11-9-10-5-8(16-9)12(13)14/h5,7H,3-4,6H2,1-2H3,(H,10,11).
What are the key properties of N-(1-methoxypentan-2-yl)-5-nitro-1,3-thiazol-2-amine?
N-(1-methoxypentan-2-yl)-5-nitro-1,3-thiazol-2-amine has a molecular weight of 245.30 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypentan-2-yl)-5-nitro-1,3-thiazol-2-amine is sourced from PubChem (CID 102770838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).