N-(1-adamantylmethylsulfonyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide

C32H40N6O4S2 — CID 169272184

IUPACN-(1-adamantylmethylsulfonyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESCCOc1cncc(-c2csc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)CC56CC7CC(CC(C7)C5)C6)nn4)CC3)c2)c1
InChIInChI=1S/C32H40N6O4S2/c1-2-42-27-12-25(17-33-18-27)26-13-28(43-20-26)19-37-5-7-38(8-6-37)30-4-3-29(34-35-30)31(39)36-44(40,41)21-32-14-22-9-23(15-32)11-24(10-22)16-32/h3-4,12-13,17-18,20,22-24H,2,5-11,14-16,19,21H2,1H3,(H,36,39)
InChIKeyKMJLEBWQWGGHMO-UHFFFAOYSA-N
MW636.84 g/mol
LogP4.60
Rot. Bonds10

About N-(1-adamantylmethylsulfonyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide

N-(1-adamantylmethylsulfonyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 169272184) has the molecular formula C32H40N6O4S2 and a molecular weight of 636.84 g/mol. Its IUPAC name is N-(1-adamantylmethylsulfonyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethylsulfonyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
PubChem CID169272184
Molecular FormulaC32H40N6O4S2
Molecular Weight636.84 g/mol
Exact Mass636.26
IUPAC NameN-(1-adamantylmethylsulfonyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESCCOc1cncc(-c2csc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)CC56CC7CC(CC(C7)C5)C6)nn4)CC3)c2)c1
InChIInChI=1S/C32H40N6O4S2/c1-2-42-27-12-25(17-33-18-27)26-13-28(43-20-26)19-37-5-7-38(8-6-37)30-4-3-29(34-35-30)31(39)36-44(40,41)21-32-14-22-9-23(15-32)11-24(10-22)16-32/h3-4,12-13,17-18,20,22-24H,2,5-11,14-16,19,21H2,1H3,(H,36,39)
InChIKeyKMJLEBWQWGGHMO-UHFFFAOYSA-N
XLogP4.60
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.84
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(1-adamantylmethylsulfonyl)-6-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272867
N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271139
N-tert-butylsulfonyl-6-[4-[[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271892
N-(1-adamantylmethylsulfonyl)-6-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271196
N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169272892
N-(1-adamantylmethylsulfonyl)-6-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271343
N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169271876
6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
CID 169272304
N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271158
N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169272284
6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide
CID 169272270
N-(1-adamantylmethyl)-6-[4-[[3-ethoxy-5-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169272358

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethylsulfonyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-(1-adamantylmethylsulfonyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 169272184) is N-(1-adamantylmethylsulfonyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-(1-adamantylmethylsulfonyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-(1-adamantylmethylsulfonyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide is CCOc1cncc(-c2csc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)CC56CC7CC(CC(C7)C5)C6)nn4)CC3)c2)c1.
What is the InChIKey of N-(1-adamantylmethylsulfonyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?
The InChIKey is KMJLEBWQWGGHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O4S2/c1-2-42-27-12-25(17-33-18-27)26-13-28(43-20-26)19-37-5-7-38(8-6-37)30-4-3-29(34-35-30)31(39)36-44(40,41)21-32-14-22-9-23(15-32)11-24(10-22)16-32/h3-4,12-13,17-18,20,22-24H,2,5-11,14-16,19,21H2,1H3,(H,36,39).
What are the key properties of N-(1-adamantylmethylsulfonyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?
N-(1-adamantylmethylsulfonyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 636.84 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethylsulfonyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 169272184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).