4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide

C22H31N5O2S — CID 126862292

IUPAC4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(C(=O)Nc3nc4c(s3)CCCC4)CC2)n1
InChIInChI=1S/C22H31N5O2S/c1-22(2,3)18-8-9-19(28)27(25-18)14-15-10-12-26(13-11-15)21(29)24-20-23-16-6-4-5-7-17(16)30-20/h8-9,15H,4-7,10-14H2,1-3H3,(H,23,24,29)
InChIKeyOMGURXDVGYCKMF-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.82
Rot. Bonds3

About 4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide

4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide (PubChem CID 126862292) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
PubChem CID126862292
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Name4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(C(=O)Nc3nc4c(s3)CCCC4)CC2)n1
InChIInChI=1S/C22H31N5O2S/c1-22(2,3)18-8-9-19(28)27(25-18)14-15-10-12-26(13-11-15)21(29)24-20-23-16-6-4-5-7-17(16)30-20/h8-9,15H,4-7,10-14H2,1-3H3,(H,23,24,29)
InChIKeyOMGURXDVGYCKMF-UHFFFAOYSA-N
XLogP3.82
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 126864766
6-tert-butyl-2-(cyclopropylmethyl)pyridazin-3-one
CID 126857323
6-tert-butyl-2-[[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924077
3-(cyclopropylmethoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide
CID 121197644
3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]-N-cyclopentylazetidine-1-carboxamide
CID 126927651
9-methyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 86778048
6-tert-butyl-2-[[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126862284
6-tert-butyl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126862576
3-hydroxy-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)piperidine-1-carboxamide
CID 91641522
6-tert-butyl-2-[[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126862256
6-tert-butyl-2-[[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126862257
ethyl 1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoyl)piperidine-3-carboxylate
CID 102556073

Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide (CID 126862292) is 4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide is CC(C)(C)c1ccc(=O)n(CC2CCN(C(=O)Nc3nc4c(s3)CCCC4)CC2)n1.
What is the InChIKey of 4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The InChIKey is OMGURXDVGYCKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-22(2,3)18-8-9-19(28)27(25-18)14-15-10-12-26(13-11-15)21(29)24-20-23-16-6-4-5-7-17(16)30-20/h8-9,15H,4-7,10-14H2,1-3H3,(H,23,24,29).
What are the key properties of 4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide has a molecular weight of 429.59 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 126862292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).