6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C31H38N4O7S — CID 66781930

IUPAC6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(N4CCS(O)(O)CC4)ccc2O3)cc(OC)c1-c1cnn(C)c1
InChIInChI=1S/C31H38N4O7S/c1-4-41-28-16-21(15-27(40-3)29(28)22-19-32-33(2)20-22)30(37)35-9-7-31(8-10-35)18-25(36)24-17-23(5-6-26(24)42-31)34-11-13-43(38,39)14-12-34/h5-6,15-17,19-20,38-39H,4,7-14,18H2,1-3H3
InChIKeyATTKSEQIEADLEL-UHFFFAOYSA-N
MW610.73 g/mol
LogP4.71
Rot. Bonds6

About 6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 66781930) has the molecular formula C31H38N4O7S and a molecular weight of 610.73 g/mol. Its IUPAC name is 6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID66781930
Molecular FormulaC31H38N4O7S
Molecular Weight610.73 g/mol
Exact Mass610.25
IUPAC Name6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(N4CCS(O)(O)CC4)ccc2O3)cc(OC)c1-c1cnn(C)c1
InChIInChI=1S/C31H38N4O7S/c1-4-41-28-16-21(15-27(40-3)29(28)22-19-32-33(2)20-22)30(37)35-9-7-31(8-10-35)18-25(36)24-17-23(5-6-26(24)42-31)34-11-13-43(38,39)14-12-34/h5-6,15-17,19-20,38-39H,4,7-14,18H2,1-3H3
InChIKeyATTKSEQIEADLEL-UHFFFAOYSA-N
XLogP4.71
TPSA126.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.73
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-fluorobenzoic acid
CID 24998399
CID 66782079
CID 66782079
4-[4-[6-(4-carbamoylphenyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoic acid
CID 44621153
3-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoate
CID 58208681
4-[4-[6-(3-carbamoylphenyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoic acid
CID 44621154
1'-methyl-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 143739831
1'-(4-ethoxy-1-methoxyindole-6-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 143724545
6-fluoro-1'-(3-methoxy-4-propan-2-yloxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 130364196
sodium;5-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid;hydride
CID 173050662
CID 66649463
CID 66649463
6-chloro-1'-(3,4-dimethoxybenzoyl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758412
CID 66649446
CID 66649446

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 66781930) is 6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is CCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(N4CCS(O)(O)CC4)ccc2O3)cc(OC)c1-c1cnn(C)c1.
What is the InChIKey of 6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is ATTKSEQIEADLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O7S/c1-4-41-28-16-21(15-27(40-3)29(28)22-19-32-33(2)20-22)30(37)35-9-7-31(8-10-35)18-25(36)24-17-23(5-6-26(24)42-31)34-11-13-43(38,39)14-12-34/h5-6,15-17,19-20,38-39H,4,7-14,18H2,1-3H3.
What are the key properties of 6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 610.73 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 66781930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).