N-[3-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]pyridine-4-carboxamide

C20H15N5O3S — CID 56556987

IUPACN-[3-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]pyridine-4-carboxamide
SMILESO=C(Nc1cccc(CNc2nc3ccc([N+](=O)[O-])cc3s2)c1)c1ccncc1
InChIInChI=1S/C20H15N5O3S/c26-19(14-6-8-21-9-7-14)23-15-3-1-2-13(10-15)12-22-20-24-17-5-4-16(25(27)28)11-18(17)29-20/h1-11H,12H2,(H,22,24)(H,23,26)
InChIKeyCYUUZUBOYRLBDF-UHFFFAOYSA-N
MW405.44 g/mol
LogP4.46
Rot. Bonds6

About N-[3-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]pyridine-4-carboxamide

N-[3-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]pyridine-4-carboxamide (PubChem CID 56556987) has the molecular formula C20H15N5O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is N-[3-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]pyridine-4-carboxamide
PubChem CID56556987
Molecular FormulaC20H15N5O3S
Molecular Weight405.44 g/mol
Exact Mass405.09
IUPAC NameN-[3-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]pyridine-4-carboxamide
SMILESO=C(Nc1cccc(CNc2nc3ccc([N+](=O)[O-])cc3s2)c1)c1ccncc1
InChIInChI=1S/C20H15N5O3S/c26-19(14-6-8-21-9-7-14)23-15-3-1-2-13(10-15)12-22-20-24-17-5-4-16(25(27)28)11-18(17)29-20/h1-11H,12H2,(H,22,24)(H,23,26)
InChIKeyCYUUZUBOYRLBDF-UHFFFAOYSA-N
XLogP4.46
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.46
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-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942
N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 693354
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide
CID 17336201
N-[3-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide
CID 60527028
N-[3-(3-nitrophenyl)phenyl]pyridine-4-carboxamide
CID 110444896
4-cyano-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4984782
6-nitro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 56575171
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide
CID 976614
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
N-[3-[[(5-nitrofuran-2-carbonyl)amino]methyl]phenyl]pyridine-4-carboxamide
CID 60540832

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]pyridine-4-carboxamide?
The IUPAC name of N-[3-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]pyridine-4-carboxamide (CID 56556987) is N-[3-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[3-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]pyridine-4-carboxamide is O=C(Nc1cccc(CNc2nc3ccc([N+](=O)[O-])cc3s2)c1)c1ccncc1.
What is the InChIKey of N-[3-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]pyridine-4-carboxamide?
The InChIKey is CYUUZUBOYRLBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3S/c26-19(14-6-8-21-9-7-14)23-15-3-1-2-13(10-15)12-22-20-24-17-5-4-16(25(27)28)11-18(17)29-20/h1-11H,12H2,(H,22,24)(H,23,26).
What are the key properties of N-[3-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]pyridine-4-carboxamide?
N-[3-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]pyridine-4-carboxamide has a molecular weight of 405.44 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 56556987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).