N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,4,6-trimethyl-3-nitropyridin-2-amine

C12H13ClN4O2S — CID 141449787

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,4,6-trimethyl-3-nitropyridin-2-amine
SMILESCc1cc(C)c([N+](=O)[O-])c(N(C)Cc2cnc(Cl)s2)n1
InChIInChI=1S/C12H13ClN4O2S/c1-7-4-8(2)15-11(10(7)17(18)19)16(3)6-9-5-14-12(13)20-9/h4-5H,6H2,1-3H3
InChIKeyXGRHBRMKWJUPRK-UHFFFAOYSA-N
MW312.78 g/mol
LogP3.35
Rot. Bonds4

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,4,6-trimethyl-3-nitropyridin-2-amine

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,4,6-trimethyl-3-nitropyridin-2-amine (PubChem CID 141449787) has the molecular formula C12H13ClN4O2S and a molecular weight of 312.78 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,4,6-trimethyl-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,4,6-trimethyl-3-nitropyridin-2-amine
PubChem CID141449787
Molecular FormulaC12H13ClN4O2S
Molecular Weight312.78 g/mol
Exact Mass312.04
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,4,6-trimethyl-3-nitropyridin-2-amine
SMILESCc1cc(C)c([N+](=O)[O-])c(N(C)Cc2cnc(Cl)s2)n1
InChIInChI=1S/C12H13ClN4O2S/c1-7-4-8(2)15-11(10(7)17(18)19)16(3)6-9-5-14-12(13)20-9/h4-5H,6H2,1-3H3
InChIKeyXGRHBRMKWJUPRK-UHFFFAOYSA-N
XLogP3.35
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 53.35
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,4,6-trimethyl-3-nitropyridin-2-amine?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,4,6-trimethyl-3-nitropyridin-2-amine (CID 141449787) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,4,6-trimethyl-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,4,6-trimethyl-3-nitropyridin-2-amine?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,4,6-trimethyl-3-nitropyridin-2-amine is Cc1cc(C)c([N+](=O)[O-])c(N(C)Cc2cnc(Cl)s2)n1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,4,6-trimethyl-3-nitropyridin-2-amine?
The InChIKey is XGRHBRMKWJUPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S/c1-7-4-8(2)15-11(10(7)17(18)19)16(3)6-9-5-14-12(13)20-9/h4-5H,6H2,1-3H3.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,4,6-trimethyl-3-nitropyridin-2-amine?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,4,6-trimethyl-3-nitropyridin-2-amine has a molecular weight of 312.78 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,4,6-trimethyl-3-nitropyridin-2-amine is sourced from PubChem (CID 141449787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).