(3R)-1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-3-carboxamide

C21H24ClN5O2S — CID 95092912

IUPAC(3R)-1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-3-carboxamide
SMILESO=C(CSc1ccc(N2CCC[C@@H](C(=O)NC3CC3)C2)nn1)Nc1ccccc1Cl
InChIInChI=1S/C21H24ClN5O2S/c22-16-5-1-2-6-17(16)24-19(28)13-30-20-10-9-18(25-26-20)27-11-3-4-14(12-27)21(29)23-15-7-8-15/h1-2,5-6,9-10,14-15H,3-4,7-8,11-13H2,(H,23,29)(H,24,28)/t14-/m1/s1
InChIKeyOVQZFXVCTKGFDN-CQSZACIVSA-N
MW445.98 g/mol
LogP3.36
Rot. Bonds7

About (3R)-1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-3-carboxamide

(3R)-1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-3-carboxamide (PubChem CID 95092912) has the molecular formula C21H24ClN5O2S and a molecular weight of 445.98 g/mol. Its IUPAC name is (3R)-1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-3-carboxamide
PubChem CID95092912
Molecular FormulaC21H24ClN5O2S
Molecular Weight445.98 g/mol
Exact Mass445.13
IUPAC Name(3R)-1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-3-carboxamide
SMILESO=C(CSc1ccc(N2CCC[C@@H](C(=O)NC3CC3)C2)nn1)Nc1ccccc1Cl
InChIInChI=1S/C21H24ClN5O2S/c22-16-5-1-2-6-17(16)24-19(28)13-30-20-10-9-18(25-26-20)27-11-3-4-14(12-27)21(29)23-15-7-8-15/h1-2,5-6,9-10,14-15H,3-4,7-8,11-13H2,(H,23,29)(H,24,28)/t14-/m1/s1
InChIKeyOVQZFXVCTKGFDN-CQSZACIVSA-N
XLogP3.36
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.98
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3S)-N-cyclopropyl-1-[6-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 95092943
(3R)-N-cyclopropyl-1-[6-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 95092944
N-cyclopropyl-1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 53136112
N-cyclopropyl-1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 53136129
1-[6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-3-carboxamide
CID 53136108
(3R)-N-cyclopropyl-1-[6-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 95093002
N-cyclopropyl-1-[6-[2-(4-methylsulfonylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 53136149
(3S)-N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 95092903
(3R)-N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 95092904
1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50826049
ethyl 3-[[2-[6-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetyl]amino]benzoate
CID 53136141
(3S)-1-[6-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
CID 95093180

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-3-carboxamide?
The IUPAC name of (3R)-1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-3-carboxamide (CID 95092912) is (3R)-1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-3-carboxamide is O=C(CSc1ccc(N2CCC[C@@H](C(=O)NC3CC3)C2)nn1)Nc1ccccc1Cl.
What is the InChIKey of (3R)-1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-3-carboxamide?
The InChIKey is OVQZFXVCTKGFDN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24ClN5O2S/c22-16-5-1-2-6-17(16)24-19(28)13-30-20-10-9-18(25-26-20)27-11-3-4-14(12-27)21(29)23-15-7-8-15/h1-2,5-6,9-10,14-15H,3-4,7-8,11-13H2,(H,23,29)(H,24,28)/t14-/m1/s1.
What are the key properties of (3R)-1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-3-carboxamide?
(3R)-1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-3-carboxamide has a molecular weight of 445.98 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-3-carboxamide is sourced from PubChem (CID 95092912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).