(3S)-N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide

C23H29N5O3S — CID 95092903

IUPAC(3S)-N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
SMILESCCOc1ccc(NC(=O)CSc2ccc(N3CCC[C@H](C(=O)NC4CC4)C3)nn2)cc1
InChIInChI=1S/C23H29N5O3S/c1-2-31-19-9-7-17(8-10-19)24-21(29)15-32-22-12-11-20(26-27-22)28-13-3-4-16(14-28)23(30)25-18-5-6-18/h7-12,16,18H,2-6,13-15H2,1H3,(H,24,29)(H,25,30)/t16-/m0/s1
InChIKeyQXWWKXNQJUCEHY-INIZCTEOSA-N
MW455.58 g/mol
LogP3.10
Rot. Bonds9

About (3S)-N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide

(3S)-N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 95092903) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is (3S)-N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
PubChem CID95092903
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name(3S)-N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
SMILESCCOc1ccc(NC(=O)CSc2ccc(N3CCC[C@H](C(=O)NC4CC4)C3)nn2)cc1
InChIInChI=1S/C23H29N5O3S/c1-2-31-19-9-7-17(8-10-19)24-21(29)15-32-22-12-11-20(26-27-22)28-13-3-4-16(14-28)23(30)25-18-5-6-18/h7-12,16,18H,2-6,13-15H2,1H3,(H,24,29)(H,25,30)/t16-/m0/s1
InChIKeyQXWWKXNQJUCEHY-INIZCTEOSA-N
XLogP3.10
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide (CID 95092903) is (3S)-N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide is CCOc1ccc(NC(=O)CSc2ccc(N3CCC[C@H](C(=O)NC4CC4)C3)nn2)cc1.
What is the InChIKey of (3S)-N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is QXWWKXNQJUCEHY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-2-31-19-9-7-17(8-10-19)24-21(29)15-32-22-12-11-20(26-27-22)28-13-3-4-16(14-28)23(30)25-18-5-6-18/h7-12,16,18H,2-6,13-15H2,1H3,(H,24,29)(H,25,30)/t16-/m0/s1.
What are the key properties of (3S)-N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide?
(3S)-N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 455.58 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95092903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).