3-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine

C12H14N4O2S — CID 104577326

IUPAC3-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1NCC(C)c1nccs1
InChIInChI=1S/C12H14N4O2S/c1-8-5-10(16(17)18)7-15-11(8)14-6-9(2)12-13-3-4-19-12/h3-5,7,9H,6H2,1-2H3,(H,14,15)
InChIKeyBDAFHHFODBGZQJ-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.97
Rot. Bonds5

About 3-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine

3-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine (PubChem CID 104577326) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 3-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine.

Molecular Properties

Compound Name3-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
PubChem CID104577326
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name3-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1NCC(C)c1nccs1
InChIInChI=1S/C12H14N4O2S/c1-8-5-10(16(17)18)7-15-11(8)14-6-9(2)12-13-3-4-19-12/h3-5,7,9H,6H2,1-2H3,(H,14,15)
InChIKeyBDAFHHFODBGZQJ-UHFFFAOYSA-N
XLogP2.97
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.97
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

5-nitro-N-[(2R)-2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
CID 124680383
5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
CID 113428773
4-methyl-3-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
CID 104577201
6-N-methyl-5-nitro-4-N-[2-(1,3-thiazol-2-yl)propyl]pyrimidine-4,6-diamine
CID 104577302
1-(2-methyl-4-nitrophenyl)-3-[2-(1,3-thiazol-2-yl)propyl]urea
CID 86804078
3-methyl-N-(3-methylbutyl)-5-nitropyridin-2-amine
CID 62477027
6-chloro-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyrimidin-4-amine
CID 114128802
2-[(3-methyl-5-nitro-2-pyridinyl)amino]-N-propan-2-ylacetamide
CID 62477037
N-[1-(3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104585029
N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104584889
1-cyclopropyl-N'-(3-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115301466
2-[[(3-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid
CID 65226438

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine?
The IUPAC name of 3-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine (CID 104577326) is 3-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine.
What is the SMILES notation for 3-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine?
The canonical SMILES for 3-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine is Cc1cc([N+](=O)[O-])cnc1NCC(C)c1nccs1.
What is the InChIKey of 3-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine?
The InChIKey is BDAFHHFODBGZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-8-5-10(16(17)18)7-15-11(8)14-6-9(2)12-13-3-4-19-12/h3-5,7,9H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine?
3-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine has a molecular weight of 278.34 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine is sourced from PubChem (CID 104577326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).