1'-[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one

C30H36N4O4S — CID 133066870

IUPAC1'-[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
SMILESCOc1ccc(-c2nnsc2C(=O)N2CCC3(CCCCCc4ccccc4OCCN(C)C3=O)CC2)cc1
InChIInChI=1S/C30H36N4O4S/c1-33-20-21-38-25-10-6-5-9-22(25)8-4-3-7-15-30(29(33)36)16-18-34(19-17-30)28(35)27-26(31-32-39-27)23-11-13-24(37-2)14-12-23/h5-6,9-14H,3-4,7-8,15-21H2,1-2H3
InChIKeyPWCATYCBIYWNDD-UHFFFAOYSA-N
MW548.71 g/mol
LogP5.09
Rot. Bonds3

About 1'-[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one

1'-[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (PubChem CID 133066870) has the molecular formula C30H36N4O4S and a molecular weight of 548.71 g/mol. Its IUPAC name is 1'-[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one.

Molecular Properties

Compound Name1'-[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
PubChem CID133066870
Molecular FormulaC30H36N4O4S
Molecular Weight548.71 g/mol
Exact Mass548.25
IUPAC Name1'-[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
SMILESCOc1ccc(-c2nnsc2C(=O)N2CCC3(CCCCCc4ccccc4OCCN(C)C3=O)CC2)cc1
InChIInChI=1S/C30H36N4O4S/c1-33-20-21-38-25-10-6-5-9-22(25)8-4-3-7-15-30(29(33)36)16-18-34(19-17-30)28(35)27-26(31-32-39-27)23-11-13-24(37-2)14-12-23/h5-6,9-14H,3-4,7-8,15-21H2,1-2H3
InChIKeyPWCATYCBIYWNDD-UHFFFAOYSA-N
XLogP5.09
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1'-[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one with MolForge

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Related Compounds

5-methyl-1'-(2-methylpropanoyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110065249
1'-(4-methoxybenzoyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067196
1'-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133067840
1'-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133071137
1'-[(2,5-dimethoxyphenyl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110074888
5-methyl-1'-(4-methyl-3-piperidin-1-ylbenzoyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133070771
5-methyl-1'-(3-piperidin-4-yl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133070714
5-(5-methyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-5-oxopentanoic acid
CID 110072277
1'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110074488
5-methyl-1'-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110062924
5-methyl-1'-[2-(1,2,4-triazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133071197
1'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133070843

Frequently Asked Questions

What is the IUPAC name of 1'-[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The IUPAC name of 1'-[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (CID 133066870) is 1'-[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one.
What is the SMILES notation for 1'-[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The canonical SMILES for 1'-[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is COc1ccc(-c2nnsc2C(=O)N2CCC3(CCCCCc4ccccc4OCCN(C)C3=O)CC2)cc1.
What is the InChIKey of 1'-[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The InChIKey is PWCATYCBIYWNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4S/c1-33-20-21-38-25-10-6-5-9-22(25)8-4-3-7-15-30(29(33)36)16-18-34(19-17-30)28(35)27-26(31-32-39-27)23-11-13-24(37-2)14-12-23/h5-6,9-14H,3-4,7-8,15-21H2,1-2H3.
What are the key properties of 1'-[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
1'-[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one has a molecular weight of 548.71 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 133066870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).