N-[1-(1-benzyl-6-oxopyridazin-4-yl)piperidin-4-yl]thiophene-3-carboxamide

C21H22N4O2S — CID 91911812

IUPACN-[1-(1-benzyl-6-oxopyridazin-4-yl)piperidin-4-yl]thiophene-3-carboxamide
SMILESO=C(NC1CCN(c2cnn(Cc3ccccc3)c(=O)c2)CC1)c1ccsc1
InChIInChI=1S/C21H22N4O2S/c26-20-12-19(13-22-25(20)14-16-4-2-1-3-5-16)24-9-6-18(7-10-24)23-21(27)17-8-11-28-15-17/h1-5,8,11-13,15,18H,6-7,9-10,14H2,(H,23,27)
InChIKeyDXYJXDBKVLCSMY-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.75
Rot. Bonds5

About N-[1-(1-benzyl-6-oxopyridazin-4-yl)piperidin-4-yl]thiophene-3-carboxamide

N-[1-(1-benzyl-6-oxopyridazin-4-yl)piperidin-4-yl]thiophene-3-carboxamide (PubChem CID 91911812) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[1-(1-benzyl-6-oxopyridazin-4-yl)piperidin-4-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1-benzyl-6-oxopyridazin-4-yl)piperidin-4-yl]thiophene-3-carboxamide
PubChem CID91911812
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-[1-(1-benzyl-6-oxopyridazin-4-yl)piperidin-4-yl]thiophene-3-carboxamide
SMILESO=C(NC1CCN(c2cnn(Cc3ccccc3)c(=O)c2)CC1)c1ccsc1
InChIInChI=1S/C21H22N4O2S/c26-20-12-19(13-22-25(20)14-16-4-2-1-3-5-16)24-9-6-18(7-10-24)23-21(27)17-8-11-28-15-17/h1-5,8,11-13,15,18H,6-7,9-10,14H2,(H,23,27)
InChIKeyDXYJXDBKVLCSMY-UHFFFAOYSA-N
XLogP2.75
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzyl-6-oxopyridazin-4-yl)piperidin-4-yl]thiophene-3-carboxamide?
The IUPAC name of N-[1-(1-benzyl-6-oxopyridazin-4-yl)piperidin-4-yl]thiophene-3-carboxamide (CID 91911812) is N-[1-(1-benzyl-6-oxopyridazin-4-yl)piperidin-4-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[1-(1-benzyl-6-oxopyridazin-4-yl)piperidin-4-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[1-(1-benzyl-6-oxopyridazin-4-yl)piperidin-4-yl]thiophene-3-carboxamide is O=C(NC1CCN(c2cnn(Cc3ccccc3)c(=O)c2)CC1)c1ccsc1.
What is the InChIKey of N-[1-(1-benzyl-6-oxopyridazin-4-yl)piperidin-4-yl]thiophene-3-carboxamide?
The InChIKey is DXYJXDBKVLCSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c26-20-12-19(13-22-25(20)14-16-4-2-1-3-5-16)24-9-6-18(7-10-24)23-21(27)17-8-11-28-15-17/h1-5,8,11-13,15,18H,6-7,9-10,14H2,(H,23,27).
What are the key properties of N-[1-(1-benzyl-6-oxopyridazin-4-yl)piperidin-4-yl]thiophene-3-carboxamide?
N-[1-(1-benzyl-6-oxopyridazin-4-yl)piperidin-4-yl]thiophene-3-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzyl-6-oxopyridazin-4-yl)piperidin-4-yl]thiophene-3-carboxamide is sourced from PubChem (CID 91911812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).