3-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-5-nitropyridin-2-amine

C17H16ClN5O2S — CID 133309856

IUPAC3-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-5-nitropyridin-2-amine
SMILESCN(Cc1cccc(Nc2ncc([N+](=O)[O-])cc2Cl)c1)Cc1cscn1
InChIInChI=1S/C17H16ClN5O2S/c1-22(9-14-10-26-11-20-14)8-12-3-2-4-13(5-12)21-17-16(18)6-15(7-19-17)23(24)25/h2-7,10-11H,8-9H2,1H3,(H,19,21)
InChIKeyFMMWOARLVQUNKM-UHFFFAOYSA-N
MW389.87 g/mol
LogP4.48
Rot. Bonds7

About 3-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-5-nitropyridin-2-amine

3-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-5-nitropyridin-2-amine (PubChem CID 133309856) has the molecular formula C17H16ClN5O2S and a molecular weight of 389.87 g/mol. Its IUPAC name is 3-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-5-nitropyridin-2-amine
PubChem CID133309856
Molecular FormulaC17H16ClN5O2S
Molecular Weight389.87 g/mol
Exact Mass389.07
IUPAC Name3-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-5-nitropyridin-2-amine
SMILESCN(Cc1cccc(Nc2ncc([N+](=O)[O-])cc2Cl)c1)Cc1cscn1
InChIInChI=1S/C17H16ClN5O2S/c1-22(9-14-10-26-11-20-14)8-12-3-2-4-13(5-12)21-17-16(18)6-15(7-19-17)23(24)25/h2-7,10-11H,8-9H2,1H3,(H,19,21)
InChIKeyFMMWOARLVQUNKM-UHFFFAOYSA-N
XLogP4.48
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.87
LogP ≤ 54.48
H-Bond Donors ≤ 51
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

N-[3-(benzylsulfinylmethyl)phenyl]-3-chloro-5-nitropyridin-2-amine
CID 133304591
2-amino-2-methyl-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]propanamide
CID 119883845
(2R)-2-amino-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]propanamide
CID 119883865
1-(4-bromo-3-nitrophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 113335287
N-ethyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-nitroaniline
CID 62181919
2,2-dimethyl-4-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]anilino]-4-oxobutanoic acid
CID 119133833
3-amino-2-methyl-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-3-phenylpropanamide
CID 119883855
N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-4-phenylsulfanylbutanamide
CID 86934519
8-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 155964076
N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119032677
3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile
CID 54942854
1-(4-chlorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 47014021

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-5-nitropyridin-2-amine?
The IUPAC name of 3-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-5-nitropyridin-2-amine (CID 133309856) is 3-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-5-nitropyridin-2-amine.
What is the SMILES notation for 3-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-5-nitropyridin-2-amine?
The canonical SMILES for 3-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-5-nitropyridin-2-amine is CN(Cc1cccc(Nc2ncc([N+](=O)[O-])cc2Cl)c1)Cc1cscn1.
What is the InChIKey of 3-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-5-nitropyridin-2-amine?
The InChIKey is FMMWOARLVQUNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2S/c1-22(9-14-10-26-11-20-14)8-12-3-2-4-13(5-12)21-17-16(18)6-15(7-19-17)23(24)25/h2-7,10-11H,8-9H2,1H3,(H,19,21).
What are the key properties of 3-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-5-nitropyridin-2-amine?
3-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-5-nitropyridin-2-amine has a molecular weight of 389.87 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 133309856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).