[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C22H27ClN4O3S — CID 3944441

IUPAC[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(C1CCCN(c2nc(Cc3ccc(Cl)cc3)ns2)C1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H27ClN4O3S/c23-18-5-3-16(4-6-18)14-19-24-21(31-25-19)27-9-1-2-17(15-27)20(28)26-10-7-22(8-11-26)29-12-13-30-22/h3-6,17H,1-2,7-15H2
InChIKeyHRIYDLGNFXZPEE-UHFFFAOYSA-N
MW463.00 g/mol
LogP3.36
Rot. Bonds4

About [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 3944441) has the molecular formula C22H27ClN4O3S and a molecular weight of 463.00 g/mol. Its IUPAC name is [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID3944441
Molecular FormulaC22H27ClN4O3S
Molecular Weight463.00 g/mol
Exact Mass462.15
IUPAC Name[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(C1CCCN(c2nc(Cc3ccc(Cl)cc3)ns2)C1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H27ClN4O3S/c23-18-5-3-16(4-6-18)14-19-24-21(31-25-19)27-9-1-2-17(15-27)20(28)26-10-7-22(8-11-26)29-12-13-30-22/h3-6,17H,1-2,7-15H2
InChIKeyHRIYDLGNFXZPEE-UHFFFAOYSA-N
XLogP3.36
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 3499569
[(3S)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7482379
[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 4011502
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 3981910
1-[4-[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 3899521
[(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7414456
1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid
CID 5236137
[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 3478297
ethyl 4-[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 3927173
1-[4-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 3615969
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 5162481
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone
CID 3239667

Frequently Asked Questions

What is the IUPAC name of [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 3944441) is [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is O=C(C1CCCN(c2nc(Cc3ccc(Cl)cc3)ns2)C1)N1CCC2(CC1)OCCO2.
What is the InChIKey of [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is HRIYDLGNFXZPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3S/c23-18-5-3-16(4-6-18)14-19-24-21(31-25-19)27-9-1-2-17(15-27)20(28)26-10-7-22(8-11-26)29-12-13-30-22/h3-6,17H,1-2,7-15H2.
What are the key properties of [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 463.00 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 3944441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).