(3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide

C25H35N5O2S — CID 95093169

IUPAC(3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
SMILESCCCCc1ccc(NC(=O)CSc2ccc(N3CCC[C@H](C(=O)NCCC)C3)nn2)cc1
InChIInChI=1S/C25H35N5O2S/c1-3-5-7-19-9-11-21(12-10-19)27-23(31)18-33-24-14-13-22(28-29-24)30-16-6-8-20(17-30)25(32)26-15-4-2/h9-14,20H,3-8,15-18H2,1-2H3,(H,26,32)(H,27,31)/t20-/m0/s1
InChIKeyGVYVPCVKOOLCAV-FQEVSTJZSA-N
MW469.66 g/mol
LogP4.29
Rot. Bonds11

About (3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide

(3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide (PubChem CID 95093169) has the molecular formula C25H35N5O2S and a molecular weight of 469.66 g/mol. Its IUPAC name is (3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
PubChem CID95093169
Molecular FormulaC25H35N5O2S
Molecular Weight469.66 g/mol
Exact Mass469.25
IUPAC Name(3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
SMILESCCCCc1ccc(NC(=O)CSc2ccc(N3CCC[C@H](C(=O)NCCC)C3)nn2)cc1
InChIInChI=1S/C25H35N5O2S/c1-3-5-7-19-9-11-21(12-10-19)27-23(31)18-33-24-14-13-22(28-29-24)30-16-6-8-20(17-30)25(32)26-15-4-2/h9-14,20H,3-8,15-18H2,1-2H3,(H,26,32)(H,27,31)/t20-/m0/s1
InChIKeyGVYVPCVKOOLCAV-FQEVSTJZSA-N
XLogP4.29
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.66
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide with MolForge

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Related Compounds

(3S)-1-[6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
CID 95093090
1-[6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
CID 53136227
(3S)-1-[6-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
CID 95093180
(3R)-1-(6-propan-2-ylsulfanylpyridazin-3-yl)-N-propylpiperidine-3-carboxamide
CID 96538691
(3R)-N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 95092904
(3S)-N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 95092903
N-cyclopropyl-1-[6-[2-(4-methylsulfonylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 53136149
N-(4-butylphenyl)-1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121103838
1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826298
1-[6-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826131
1-[6-[2-(4-ethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50825989
N-cyclopropyl-1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 53136112

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide (CID 95093169) is (3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide is CCCCc1ccc(NC(=O)CSc2ccc(N3CCC[C@H](C(=O)NCCC)C3)nn2)cc1.
What is the InChIKey of (3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide?
The InChIKey is GVYVPCVKOOLCAV-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H35N5O2S/c1-3-5-7-19-9-11-21(12-10-19)27-23(31)18-33-24-14-13-22(28-29-24)30-16-6-8-20(17-30)25(32)26-15-4-2/h9-14,20H,3-8,15-18H2,1-2H3,(H,26,32)(H,27,31)/t20-/m0/s1.
What are the key properties of (3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide?
(3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide has a molecular weight of 469.66 g/mol, XLogP of 4.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide is sourced from PubChem (CID 95093169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).