(3S,4S)-8-[6-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C24H29ClN6OS — CID 166070524

IUPAC(3S,4S)-8-[6-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCCn1ccc(-c2cccc(Sc3ccc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)nn3)c2Cl)n1
InChIInChI=1S/C24H29ClN6OS/c1-3-31-12-9-18(29-31)17-5-4-6-19(22(17)25)33-21-8-7-20(27-28-21)30-13-10-24(11-14-30)15-32-16(2)23(24)26/h4-9,12,16,23H,3,10-11,13-15,26H2,1-2H3/t16-,23+/m0/s1
InChIKeyHSXRJGPRQOJHLD-QMHKHESXSA-N
MW485.06 g/mol
LogP4.50
Rot. Bonds5

About (3S,4S)-8-[6-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[6-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 166070524) has the molecular formula C24H29ClN6OS and a molecular weight of 485.06 g/mol. Its IUPAC name is (3S,4S)-8-[6-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[6-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID166070524
Molecular FormulaC24H29ClN6OS
Molecular Weight485.06 g/mol
Exact Mass484.18
IUPAC Name(3S,4S)-8-[6-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCCn1ccc(-c2cccc(Sc3ccc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)nn3)c2Cl)n1
InChIInChI=1S/C24H29ClN6OS/c1-3-31-12-9-18(29-31)17-5-4-6-19(22(17)25)33-21-8-7-20(27-28-21)30-13-10-24(11-14-30)15-32-16(2)23(24)26/h4-9,12,16,23H,3,10-11,13-15,26H2,1-2H3/t16-,23+/m0/s1
InChIKeyHSXRJGPRQOJHLD-QMHKHESXSA-N
XLogP4.50
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.06
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-8-[6-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-8-[5-[2-chloro-3-(2,3-dihydro-1,3-thiazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 166932859
2-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1,3-oxazole-4-carboxamide
CID 163551496
(3S,4S)-8-[5-[(4-chloro-2-methyl-2H-benzimidazol-5-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 171722781
2-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridine
CID 175820833
(3S,4S)-8-[5-[2-chloro-3-(pyrazin-2-ylmethyl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164966337
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2-chloro-3-methoxyphenyl)sulfanylpyrazin-2-yl]methanol;sulfane
CID 157428355
2-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-(5-chloro-2-hydroxyphenyl)ethanone
CID 164961892
1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-cyclopropylsulfonylurea
CID 170089651
8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-a]pyrazin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164743732
N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-chloro-2-hydroxybenzamide
CID 166932722
[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-fluoroazetidin-3-yl]methanol
CID 162523201
(3S,4S)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 155537362

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[6-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[6-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 166070524) is (3S,4S)-8-[6-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[6-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[6-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is CCn1ccc(-c2cccc(Sc3ccc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)nn3)c2Cl)n1.
What is the InChIKey of (3S,4S)-8-[6-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is HSXRJGPRQOJHLD-QMHKHESXSA-N. The full InChI is InChI=1S/C24H29ClN6OS/c1-3-31-12-9-18(29-31)17-5-4-6-19(22(17)25)33-21-8-7-20(27-28-21)30-13-10-24(11-14-30)15-32-16(2)23(24)26/h4-9,12,16,23H,3,10-11,13-15,26H2,1-2H3/t16-,23+/m0/s1.
What are the key properties of (3S,4S)-8-[6-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[6-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 485.06 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[6-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 166070524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).