1'-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

C27H37N3O3S — CID 133072703

IUPAC1'-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
SMILESCc1nc(CC(=O)N2CCC3(CCCCc4ccccc4OCCN(C(C)C)C3=O)CC2)cs1
InChIInChI=1S/C27H37N3O3S/c1-20(2)30-16-17-33-24-10-5-4-8-22(24)9-6-7-11-27(26(30)32)12-14-29(15-13-27)25(31)18-23-19-34-21(3)28-23/h4-5,8,10,19-20H,6-7,9,11-18H2,1-3H3
InChIKeyKEILODXJXCQFIE-UHFFFAOYSA-N
MW483.68 g/mol
LogP4.65
Rot. Bonds3

About 1'-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

1'-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (PubChem CID 133072703) has the molecular formula C27H37N3O3S and a molecular weight of 483.68 g/mol. Its IUPAC name is 1'-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

Molecular Properties

Compound Name1'-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
PubChem CID133072703
Molecular FormulaC27H37N3O3S
Molecular Weight483.68 g/mol
Exact Mass483.26
IUPAC Name1'-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
SMILESCc1nc(CC(=O)N2CCC3(CCCCc4ccccc4OCCN(C(C)C)C3=O)CC2)cs1
InChIInChI=1S/C27H37N3O3S/c1-20(2)30-16-17-33-24-10-5-4-8-22(24)9-6-7-11-27(26(30)32)12-14-29(15-13-27)25(31)18-23-19-34-21(3)28-23/h4-5,8,10,19-20H,6-7,9,11-18H2,1-3H3
InChIKeyKEILODXJXCQFIE-UHFFFAOYSA-N
XLogP4.65
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.68
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1'-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one with MolForge

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Related Compounds

1'-(3-cyclobutylpropanoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133066310
5-propan-2-yl-1'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133066007
1'-(2,5-dimethylthiophene-3-carbonyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133072376
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'-(3-fluorobenzoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133067326
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
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
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-ethyl-1'-[2-(4-fluorophenyl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110063929
1'-[(2,3-dimethoxyphenyl)methyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110063019
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'-acetylspiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067163

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The IUPAC name of 1'-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (CID 133072703) is 1'-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.
What is the SMILES notation for 1'-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The canonical SMILES for 1'-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is Cc1nc(CC(=O)N2CCC3(CCCCc4ccccc4OCCN(C(C)C)C3=O)CC2)cs1.
What is the InChIKey of 1'-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The InChIKey is KEILODXJXCQFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3S/c1-20(2)30-16-17-33-24-10-5-4-8-22(24)9-6-7-11-27(26(30)32)12-14-29(15-13-27)25(31)18-23-19-34-21(3)28-23/h4-5,8,10,19-20H,6-7,9,11-18H2,1-3H3.
What are the key properties of 1'-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
1'-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one has a molecular weight of 483.68 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 133072703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).