5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C21H26N4O4S — CID 46320174

IUPAC5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(CCCC(=O)N3CCC4(CC3)OCCO4)s2)cc1
InChIInChI=1S/C21H26N4O4S/c1-15-5-7-16(8-6-15)22-19(27)20-24-23-17(30-20)3-2-4-18(26)25-11-9-21(10-12-25)28-13-14-29-21/h5-8H,2-4,9-14H2,1H3,(H,22,27)
InChIKeyRQZYYLKYTZYHDV-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.79
Rot. Bonds6

About 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46320174) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46320174
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(CCCC(=O)N3CCC4(CC3)OCCO4)s2)cc1
InChIInChI=1S/C21H26N4O4S/c1-15-5-7-16(8-6-15)22-19(27)20-24-23-17(30-20)3-2-4-18(26)25-11-9-21(10-12-25)28-13-14-29-21/h5-8H,2-4,9-14H2,1H3,(H,22,27)
InChIKeyRQZYYLKYTZYHDV-UHFFFAOYSA-N
XLogP2.79
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320178
5-[4-(azepan-1-yl)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320288
N-(3-chlorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320237
5-[4-(cycloheptylamino)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320144
N-(3-fluorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320430
5-[4-[3-(4-ethylpiperazin-1-yl)propylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320195
N-(3-methylphenyl)-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354761
N-(4-methylphenyl)-5-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319449
5-[4-(furan-2-ylmethylamino)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320147
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(4-methylphenyl)propanamide
CID 109028499
N-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332394

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 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) is 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc(CCCC(=O)N3CCC4(CC3)OCCO4)s2)cc1.
What is the InChIKey of 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is RQZYYLKYTZYHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-15-5-7-16(8-6-15)22-19(27)20-24-23-17(30-20)3-2-4-18(26)25-11-9-21(10-12-25)28-13-14-29-21/h5-8H,2-4,9-14H2,1H3,(H,22,27).
What are the key properties of 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46320174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).