9-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-dioxa-9-azaspiro[4.5]decane

C16H18ClN3O2S — CID 133494955

IUPAC9-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-dioxa-9-azaspiro[4.5]decane
SMILESClc1ccc(Cc2nnc(N3CCCC4(C3)OCCO4)s2)cc1
InChIInChI=1S/C16H18ClN3O2S/c17-13-4-2-12(3-5-13)10-14-18-19-15(23-14)20-7-1-6-16(11-20)21-8-9-22-16/h2-5H,1,6-11H2
InChIKeyJOVLTZYOBSDVMH-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.13
Rot. Bonds3

About 9-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-dioxa-9-azaspiro[4.5]decane

9-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-dioxa-9-azaspiro[4.5]decane (PubChem CID 133494955) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 9-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-dioxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name9-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-dioxa-9-azaspiro[4.5]decane
PubChem CID133494955
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name9-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-dioxa-9-azaspiro[4.5]decane
SMILESClc1ccc(Cc2nnc(N3CCCC4(C3)OCCO4)s2)cc1
InChIInChI=1S/C16H18ClN3O2S/c17-13-4-2-12(3-5-13)10-14-18-19-15(23-14)20-7-1-6-16(11-20)21-8-9-22-16/h2-5H,1,6-11H2
InChIKeyJOVLTZYOBSDVMH-UHFFFAOYSA-N
XLogP3.13
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-chlorophenyl)methyl]-5-(4-cyclopentyloxypiperidin-1-yl)-1,3,4-thiadiazole
CID 133493646
2-[(4-chlorophenyl)methyl]-5-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole
CID 133494277
2-(4-chlorophenyl)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine
CID 133456570
2-[(4-chlorophenyl)methyl]-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-1,3,4-thiadiazole
CID 133493700
2-[5-[1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]pyrazol-1-yl]ethanol
CID 133493703
1-[1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]propan-2-ol
CID 133495167
2-(5-azaspiro[2.5]octan-5-yl)-5-propyl-1,3,4-thiadiazole
CID 133480844
1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methylpiperidine-3-carboxylic acid
CID 122106561
(4-chloro-2-fluorophenyl)-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 133457439
[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
2-[(4-chlorophenyl)methyl]-5-(3-pyridin-3-yloxypyrrolidin-1-yl)-1,3,4-thiadiazole
CID 133494666
1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 133495099

Frequently Asked Questions

What is the IUPAC name of 9-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-dioxa-9-azaspiro[4.5]decane?
The IUPAC name of 9-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-dioxa-9-azaspiro[4.5]decane (CID 133494955) is 9-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-dioxa-9-azaspiro[4.5]decane.
What is the SMILES notation for 9-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-dioxa-9-azaspiro[4.5]decane?
The canonical SMILES for 9-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-dioxa-9-azaspiro[4.5]decane is Clc1ccc(Cc2nnc(N3CCCC4(C3)OCCO4)s2)cc1.
What is the InChIKey of 9-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-dioxa-9-azaspiro[4.5]decane?
The InChIKey is JOVLTZYOBSDVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c17-13-4-2-12(3-5-13)10-14-18-19-15(23-14)20-7-1-6-16(11-20)21-8-9-22-16/h2-5H,1,6-11H2.
What are the key properties of 9-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-dioxa-9-azaspiro[4.5]decane?
9-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-dioxa-9-azaspiro[4.5]decane has a molecular weight of 351.86 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-dioxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 133494955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).