N-[4-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)cyclohexyl]-1,3-benzothiazole-6-carboxamide

C23H21N5O2S — CID 126936529

IUPACN-[4-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)cyclohexyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NC1CCC(n2nc(-c3ccncc3)ccc2=O)CC1)c1ccc2ncsc2c1
InChIInChI=1S/C23H21N5O2S/c29-22-8-7-19(15-9-11-24-12-10-15)27-28(22)18-4-2-17(3-5-18)26-23(30)16-1-6-20-21(13-16)31-14-25-20/h1,6-14,17-18H,2-5H2,(H,26,30)
InChIKeyIYUYNZKWRXAPKV-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.83
Rot. Bonds4

About N-[4-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)cyclohexyl]-1,3-benzothiazole-6-carboxamide

N-[4-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)cyclohexyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 126936529) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[4-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)cyclohexyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[4-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)cyclohexyl]-1,3-benzothiazole-6-carboxamide
PubChem CID126936529
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC NameN-[4-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)cyclohexyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NC1CCC(n2nc(-c3ccncc3)ccc2=O)CC1)c1ccc2ncsc2c1
InChIInChI=1S/C23H21N5O2S/c29-22-8-7-19(15-9-11-24-12-10-15)27-28(22)18-4-2-17(3-5-18)26-23(30)16-1-6-20-21(13-16)31-14-25-20/h1,6-14,17-18H,2-5H2,(H,26,30)
InChIKeyIYUYNZKWRXAPKV-UHFFFAOYSA-N
XLogP3.83
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)cyclohexyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[4-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)cyclohexyl]-1,3-benzothiazole-6-carboxamide (CID 126936529) is N-[4-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)cyclohexyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[4-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)cyclohexyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[4-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)cyclohexyl]-1,3-benzothiazole-6-carboxamide is O=C(NC1CCC(n2nc(-c3ccncc3)ccc2=O)CC1)c1ccc2ncsc2c1.
What is the InChIKey of N-[4-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)cyclohexyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is IYUYNZKWRXAPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c29-22-8-7-19(15-9-11-24-12-10-15)27-28(22)18-4-2-17(3-5-18)26-23(30)16-1-6-20-21(13-16)31-14-25-20/h1,6-14,17-18H,2-5H2,(H,26,30).
What are the key properties of N-[4-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)cyclohexyl]-1,3-benzothiazole-6-carboxamide?
N-[4-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)cyclohexyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)cyclohexyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 126936529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).