5,5-dimethyl-3-[4-[3-methyl-4-[[3-methyl-1,1-dioxo-6-(4-phenylbutyl)thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]cyclohex-2-en-1-one

C35H49N3O3S — CID 123616712

IUPAC5,5-dimethyl-3-[4-[3-methyl-4-[[3-methyl-1,1-dioxo-6-(4-phenylbutyl)thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]cyclohex-2-en-1-one
SMILESCc1cc(N2CCN(C3=CC(=O)CC(C)(C)C3)CC2)ccc1CN1C(C)CCC(CCCCc2ccccc2)S1(=O)=O
InChIInChI=1S/C35H49N3O3S/c1-27-22-31(36-18-20-37(21-19-36)32-23-33(39)25-35(3,4)24-32)16-15-30(27)26-38-28(2)14-17-34(42(38,40)41)13-9-8-12-29-10-6-5-7-11-29/h5-7,10-11,15-16,22-23,28,34H,8-9,12-14,17-21,24-26H2,1-4H3
InChIKeyDYLRRFURDHWDEW-UHFFFAOYSA-N
MW591.86 g/mol
LogP6.49
Rot. Bonds9

About 5,5-dimethyl-3-[4-[3-methyl-4-[[3-methyl-1,1-dioxo-6-(4-phenylbutyl)thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]cyclohex-2-en-1-one

5,5-dimethyl-3-[4-[3-methyl-4-[[3-methyl-1,1-dioxo-6-(4-phenylbutyl)thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]cyclohex-2-en-1-one (PubChem CID 123616712) has the molecular formula C35H49N3O3S and a molecular weight of 591.86 g/mol. Its IUPAC name is 5,5-dimethyl-3-[4-[3-methyl-4-[[3-methyl-1,1-dioxo-6-(4-phenylbutyl)thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[4-[3-methyl-4-[[3-methyl-1,1-dioxo-6-(4-phenylbutyl)thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]cyclohex-2-en-1-one
PubChem CID123616712
Molecular FormulaC35H49N3O3S
Molecular Weight591.86 g/mol
Exact Mass591.35
IUPAC Name5,5-dimethyl-3-[4-[3-methyl-4-[[3-methyl-1,1-dioxo-6-(4-phenylbutyl)thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]cyclohex-2-en-1-one
SMILESCc1cc(N2CCN(C3=CC(=O)CC(C)(C)C3)CC2)ccc1CN1C(C)CCC(CCCCc2ccccc2)S1(=O)=O
InChIInChI=1S/C35H49N3O3S/c1-27-22-31(36-18-20-37(21-19-36)32-23-33(39)25-35(3,4)24-32)16-15-30(27)26-38-28(2)14-17-34(42(38,40)41)13-9-8-12-29-10-6-5-7-11-29/h5-7,10-11,15-16,22-23,28,34H,8-9,12-14,17-21,24-26H2,1-4H3
InChIKeyDYLRRFURDHWDEW-UHFFFAOYSA-N
XLogP6.49
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.86
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5,5-dimethyl-3-[4-[3-methyl-4-[[3-methyl-1,1-dioxo-6-(4-phenylbutyl)thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]cyclohex-2-en-1-one with MolForge

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Related Compounds

1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
CID 123640538
(3S)-2-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-6-(2-phenylethyl)thiazinane 1,1-dioxide
CID 144760983
N-[[4-(4-benzylpiperazin-1-yl)-2-methylphenyl]methyl]cyclopropanamine
CID 113228612
5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione
CID 134953358
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-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 118223155
2-[[2-fluoro-4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 118223095
1-[4-[4-[[(3S)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone;pyrimidine
CID 144883341
3-[4-(bromomethyl)-3-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 107084024
1-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]-2-methylsulfonylethanone
CID 157170558
1-[4-[3-fluoro-4-[[6-(2-methoxyphenyl)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
CID 123494023
1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile
CID 123183305

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[4-[3-methyl-4-[[3-methyl-1,1-dioxo-6-(4-phenylbutyl)thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-[4-[3-methyl-4-[[3-methyl-1,1-dioxo-6-(4-phenylbutyl)thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]cyclohex-2-en-1-one (CID 123616712) is 5,5-dimethyl-3-[4-[3-methyl-4-[[3-methyl-1,1-dioxo-6-(4-phenylbutyl)thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-[4-[3-methyl-4-[[3-methyl-1,1-dioxo-6-(4-phenylbutyl)thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-[4-[3-methyl-4-[[3-methyl-1,1-dioxo-6-(4-phenylbutyl)thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]cyclohex-2-en-1-one is Cc1cc(N2CCN(C3=CC(=O)CC(C)(C)C3)CC2)ccc1CN1C(C)CCC(CCCCc2ccccc2)S1(=O)=O.
What is the InChIKey of 5,5-dimethyl-3-[4-[3-methyl-4-[[3-methyl-1,1-dioxo-6-(4-phenylbutyl)thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]cyclohex-2-en-1-one?
The InChIKey is DYLRRFURDHWDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N3O3S/c1-27-22-31(36-18-20-37(21-19-36)32-23-33(39)25-35(3,4)24-32)16-15-30(27)26-38-28(2)14-17-34(42(38,40)41)13-9-8-12-29-10-6-5-7-11-29/h5-7,10-11,15-16,22-23,28,34H,8-9,12-14,17-21,24-26H2,1-4H3.
What are the key properties of 5,5-dimethyl-3-[4-[3-methyl-4-[[3-methyl-1,1-dioxo-6-(4-phenylbutyl)thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]cyclohex-2-en-1-one?
5,5-dimethyl-3-[4-[3-methyl-4-[[3-methyl-1,1-dioxo-6-(4-phenylbutyl)thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]cyclohex-2-en-1-one has a molecular weight of 591.86 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[4-[3-methyl-4-[[3-methyl-1,1-dioxo-6-(4-phenylbutyl)thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 123616712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).