1-[4-[2-methoxy-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperazin-1-yl]ethanone

C25H33N3O4S — CID 122684325

IUPAC1-[4-[2-methoxy-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(CN2C(C)CCC(c3ccccc3)S2(=O)=O)ccc1N1CCN(C(C)=O)CC1
InChIInChI=1S/C25H33N3O4S/c1-19-9-12-25(22-7-5-4-6-8-22)33(30,31)28(19)18-21-10-11-23(24(17-21)32-3)27-15-13-26(14-16-27)20(2)29/h4-8,10-11,17,19,25H,9,12-16,18H2,1-3H3
InChIKeyAJBRTBJQFXTROM-UHFFFAOYSA-N
MW471.62 g/mol
LogP3.42
Rot. Bonds5

About 1-[4-[2-methoxy-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperazin-1-yl]ethanone

1-[4-[2-methoxy-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 122684325) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is 1-[4-[2-methoxy-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-methoxy-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperazin-1-yl]ethanone
PubChem CID122684325
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name1-[4-[2-methoxy-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(CN2C(C)CCC(c3ccccc3)S2(=O)=O)ccc1N1CCN(C(C)=O)CC1
InChIInChI=1S/C25H33N3O4S/c1-19-9-12-25(22-7-5-4-6-8-22)33(30,31)28(19)18-21-10-11-23(24(17-21)32-3)27-15-13-26(14-16-27)20(2)29/h4-8,10-11,17,19,25H,9,12-16,18H2,1-3H3
InChIKeyAJBRTBJQFXTROM-UHFFFAOYSA-N
XLogP3.42
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-fluoro-4-[[6-(2-methoxyphenyl)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
CID 123494023
methyl 1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidine-4-carboxylate
CID 129114888
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetic acid
CID 118222985
(2R)-4-acetyl-1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazine-2-carboxamide
CID 72948174
1-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]-2-methylsulfonylethanone
CID 157170558
4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
CID 139542402
1-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
CID 123692841
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxycyclobutyl)acetamide
CID 118223028
1-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-pyridin-2-ylthiazinan-2-yl)methyl]phenyl]piperazin-1-yl]ethanone
CID 122636522
2-[(3S,6R)-2-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3-methyl-1,1-dioxothiazinan-6-yl]benzonitrile
CID 155559009
1-[4-[(dimethylamino)methyl]-2-methoxyphenyl]piperidine-4-carboxylic acid
CID 84754136
2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 118223155

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methoxy-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-methoxy-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperazin-1-yl]ethanone (CID 122684325) is 1-[4-[2-methoxy-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-methoxy-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-methoxy-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperazin-1-yl]ethanone is COc1cc(CN2C(C)CCC(c3ccccc3)S2(=O)=O)ccc1N1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[2-methoxy-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is AJBRTBJQFXTROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-19-9-12-25(22-7-5-4-6-8-22)33(30,31)28(19)18-21-10-11-23(24(17-21)32-3)27-15-13-26(14-16-27)20(2)29/h4-8,10-11,17,19,25H,9,12-16,18H2,1-3H3.
What are the key properties of 1-[4-[2-methoxy-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[2-methoxy-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 471.62 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methoxy-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122684325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).