N-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide

C19H22N4O5S — CID 46332394

IUPACN-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOCc1nnc(C(=O)Nc2cccc(C(=O)N3CCC4(CC3)OCCO4)c2)s1
InChIInChI=1S/C19H22N4O5S/c1-26-12-15-21-22-17(29-15)16(24)20-14-4-2-3-13(11-14)18(25)23-7-5-19(6-8-23)27-9-10-28-19/h2-4,11H,5-10,12H2,1H3,(H,20,24)
InChIKeyUJDUHYQGUFHTFI-UHFFFAOYSA-N
MW418.48 g/mol
LogP1.92
Rot. Bonds5

About N-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide

N-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46332394) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46332394
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC NameN-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOCc1nnc(C(=O)Nc2cccc(C(=O)N3CCC4(CC3)OCCO4)c2)s1
InChIInChI=1S/C19H22N4O5S/c1-26-12-15-21-22-17(29-15)16(24)20-14-4-2-3-13(11-14)18(25)23-7-5-19(6-8-23)27-9-10-28-19/h2-4,11H,5-10,12H2,1H3,(H,20,24)
InChIKeyUJDUHYQGUFHTFI-UHFFFAOYSA-N
XLogP1.92
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-(butan-2-ylcarbamoyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332367
5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320437
N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332406
5-(methoxymethyl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332364
5-(methoxymethyl)-N-[3-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871920
5-(methoxymethyl)-N-[3-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871915
5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320174
[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051667
3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-(2-methoxyphenyl)benzamide
CID 109055730
[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl] acetate
CID 57224433
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(3-methoxyanilino)pyrimidin-5-yl]methanone
CID 109261611
methyl 3-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonyl]amino]benzoate
CID 109160015

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide (CID 46332394) is N-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide is COCc1nnc(C(=O)Nc2cccc(C(=O)N3CCC4(CC3)OCCO4)c2)s1.
What is the InChIKey of N-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is UJDUHYQGUFHTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-26-12-15-21-22-17(29-15)16(24)20-14-4-2-3-13(11-14)18(25)23-7-5-19(6-8-23)27-9-10-28-19/h2-4,11H,5-10,12H2,1H3,(H,20,24).
What are the key properties of N-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide?
N-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 418.48 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46332394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).