N-(1,3-benzothiazol-2-yl)-6-methyl-1-(2-nitrophenyl)-4-oxo-N-(oxolan-2-ylmethyl)pyridazine-3-carboxamide

C24H21N5O5S — CID 55371026

IUPACN-(1,3-benzothiazol-2-yl)-6-methyl-1-(2-nitrophenyl)-4-oxo-N-(oxolan-2-ylmethyl)pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)N(CC2CCCO2)c2nc3ccccc3s2)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H21N5O5S/c1-15-13-20(30)22(26-28(15)18-9-3-4-10-19(18)29(32)33)23(31)27(14-16-7-6-12-34-16)24-25-17-8-2-5-11-21(17)35-24/h2-5,8-11,13,16H,6-7,12,14H2,1H3
InChIKeyCYVVISIVDPHCJH-UHFFFAOYSA-N
MW491.53 g/mol
LogP3.88
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-6-methyl-1-(2-nitrophenyl)-4-oxo-N-(oxolan-2-ylmethyl)pyridazine-3-carboxamide

N-(1,3-benzothiazol-2-yl)-6-methyl-1-(2-nitrophenyl)-4-oxo-N-(oxolan-2-ylmethyl)pyridazine-3-carboxamide (PubChem CID 55371026) has the molecular formula C24H21N5O5S and a molecular weight of 491.53 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-6-methyl-1-(2-nitrophenyl)-4-oxo-N-(oxolan-2-ylmethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-6-methyl-1-(2-nitrophenyl)-4-oxo-N-(oxolan-2-ylmethyl)pyridazine-3-carboxamide
PubChem CID55371026
Molecular FormulaC24H21N5O5S
Molecular Weight491.53 g/mol
Exact Mass491.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-6-methyl-1-(2-nitrophenyl)-4-oxo-N-(oxolan-2-ylmethyl)pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)N(CC2CCCO2)c2nc3ccccc3s2)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H21N5O5S/c1-15-13-20(30)22(26-28(15)18-9-3-4-10-19(18)29(32)33)23(31)27(14-16-7-6-12-34-16)24-25-17-8-2-5-11-21(17)35-24/h2-5,8-11,13,16H,6-7,12,14H2,1H3
InChIKeyCYVVISIVDPHCJH-UHFFFAOYSA-N
XLogP3.88
TPSA120.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(1,3-benzothiazol-2-yl)-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 8780893
N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8780902
N-(1,3-benzothiazol-2-yl)-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 4885151
N-(1,3-benzothiazol-2-yl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 42589892
N-cyclohexyl-N-ethyl-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 30399981
N-(1,3-benzothiazol-2-yl)-6-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 31111341
N-(1,3-benzothiazol-2-yl)-3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide
CID 26116057
N-(1,3-benzothiazol-2-yl)-6-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 41071615
N-(1,3-benzothiazol-2-yl)-4-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 47061565
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 26115916
N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 35770350
N-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-N-(2-methoxyethyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 34264878

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-6-methyl-1-(2-nitrophenyl)-4-oxo-N-(oxolan-2-ylmethyl)pyridazine-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-6-methyl-1-(2-nitrophenyl)-4-oxo-N-(oxolan-2-ylmethyl)pyridazine-3-carboxamide (CID 55371026) is N-(1,3-benzothiazol-2-yl)-6-methyl-1-(2-nitrophenyl)-4-oxo-N-(oxolan-2-ylmethyl)pyridazine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-6-methyl-1-(2-nitrophenyl)-4-oxo-N-(oxolan-2-ylmethyl)pyridazine-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-6-methyl-1-(2-nitrophenyl)-4-oxo-N-(oxolan-2-ylmethyl)pyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)N(CC2CCCO2)c2nc3ccccc3s2)nn1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-6-methyl-1-(2-nitrophenyl)-4-oxo-N-(oxolan-2-ylmethyl)pyridazine-3-carboxamide?
The InChIKey is CYVVISIVDPHCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O5S/c1-15-13-20(30)22(26-28(15)18-9-3-4-10-19(18)29(32)33)23(31)27(14-16-7-6-12-34-16)24-25-17-8-2-5-11-21(17)35-24/h2-5,8-11,13,16H,6-7,12,14H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-6-methyl-1-(2-nitrophenyl)-4-oxo-N-(oxolan-2-ylmethyl)pyridazine-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-6-methyl-1-(2-nitrophenyl)-4-oxo-N-(oxolan-2-ylmethyl)pyridazine-3-carboxamide has a molecular weight of 491.53 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-6-methyl-1-(2-nitrophenyl)-4-oxo-N-(oxolan-2-ylmethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 55371026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).