[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

C22H27ClN4O3S — CID 3499569

IUPAC[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
SMILESO=C(C1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H27ClN4O3S/c23-18-3-1-16(2-4-18)15-19-24-21(31-25-19)27-9-5-17(6-10-27)20(28)26-11-7-22(8-12-26)29-13-14-30-22/h1-4,17H,5-15H2
InChIKeyIKJWIAIJNJJGMA-UHFFFAOYSA-N
MW463.00 g/mol
LogP3.36
Rot. Bonds4

About [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

[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 (PubChem CID 3499569) 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-4-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-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID3499569
Molecular FormulaC22H27ClN4O3S
Molecular Weight463.00 g/mol
Exact Mass462.15
IUPAC Name[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
SMILESO=C(C1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H27ClN4O3S/c23-18-3-1-16(2-4-18)15-19-24-21(31-25-19)27-9-5-17(6-10-27)20(28)26-11-7-22(8-12-26)29-13-14-30-22/h1-4,17H,5-15H2
InChIKeyIKJWIAIJNJJGMA-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-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 3944441
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 3981910
(4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone
CID 3940527
[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4300555
[(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-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 5022293
[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 4302225
cyclobutyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5028110
[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 4011502
1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 5155000
cyclopentyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5041952
1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(1,2-diphenylethyl)piperidine-4-carboxamide
CID 4309589

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(C1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)N1CCC2(CC1)OCCO2.
What is the InChIKey of [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?
The InChIKey is IKJWIAIJNJJGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3S/c23-18-3-1-16(2-4-18)15-19-24-21(31-25-19)27-9-5-17(6-10-27)20(28)26-11-7-22(8-12-26)29-13-14-30-22/h1-4,17H,5-15H2.
What are the key properties of [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?
[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 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-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 3499569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).