3-[[2,6-dichloro-4-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one

C28H32Cl2N2O4S — CID 143568193

IUPAC3-[[2,6-dichloro-4-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one
SMILESO=C(c1ccc(-c2cc(Cl)c(CC3CCN(C4CCC(O)CC4)C3=O)c(Cl)c2)cc1)N1CCS(=O)CC1
InChIInChI=1S/C28H32Cl2N2O4S/c29-25-16-21(18-1-3-19(4-2-18)27(34)31-11-13-37(36)14-12-31)17-26(30)24(25)15-20-9-10-32(28(20)35)22-5-7-23(33)8-6-22/h1-4,16-17,20,22-23,33H,5-15H2
InChIKeyVCVADRZRFSGSBI-UHFFFAOYSA-N
MW563.55 g/mol
LogP4.56
Rot. Bonds5

About 3-[[2,6-dichloro-4-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one

3-[[2,6-dichloro-4-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one (PubChem CID 143568193) has the molecular formula C28H32Cl2N2O4S and a molecular weight of 563.55 g/mol. Its IUPAC name is 3-[[2,6-dichloro-4-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[2,6-dichloro-4-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one
PubChem CID143568193
Molecular FormulaC28H32Cl2N2O4S
Molecular Weight563.55 g/mol
Exact Mass562.15
IUPAC Name3-[[2,6-dichloro-4-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one
SMILESO=C(c1ccc(-c2cc(Cl)c(CC3CCN(C4CCC(O)CC4)C3=O)c(Cl)c2)cc1)N1CCS(=O)CC1
InChIInChI=1S/C28H32Cl2N2O4S/c29-25-16-21(18-1-3-19(4-2-18)27(34)31-11-13-37(36)14-12-31)17-26(30)24(25)15-20-9-10-32(28(20)35)22-5-7-23(33)8-6-22/h1-4,16-17,20,22-23,33H,5-15H2
InChIKeyVCVADRZRFSGSBI-UHFFFAOYSA-N
XLogP4.56
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.55
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[4-(4-tert-butylpiperazine-1-carbonyl)phenyl]-2,6-dichlorophenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one
CID 66621866
4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
CID 66621745
4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylic acid
CID 69088248
(3R)-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one
CID 66621905
3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one
CID 73407558
butyl 4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylate
CID 67522807
(3R)-3-[[2-chloro-6-methyl-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4-fluorocyclohexyl)pyrrolidin-2-one
CID 162554241
4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
CID 59515433
1-[(1R)-cyclohex-3-en-1-yl]-3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one
CID 66621816
tert-butyl 4-[3-[[2,6-dichloro-4-[4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 66671513
methyl 4-[3,5-dichloro-4-[[(3R)-1-(4-methoxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate
CID 66621789
butyl N-[1-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperidin-4-yl]carbamate
CID 67522818

Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-dichloro-4-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one?
The IUPAC name of 3-[[2,6-dichloro-4-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one (CID 143568193) is 3-[[2,6-dichloro-4-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[[2,6-dichloro-4-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one?
The canonical SMILES for 3-[[2,6-dichloro-4-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one is O=C(c1ccc(-c2cc(Cl)c(CC3CCN(C4CCC(O)CC4)C3=O)c(Cl)c2)cc1)N1CCS(=O)CC1.
What is the InChIKey of 3-[[2,6-dichloro-4-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one?
The InChIKey is VCVADRZRFSGSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N2O4S/c29-25-16-21(18-1-3-19(4-2-18)27(34)31-11-13-37(36)14-12-31)17-26(30)24(25)15-20-9-10-32(28(20)35)22-5-7-23(33)8-6-22/h1-4,16-17,20,22-23,33H,5-15H2.
What are the key properties of 3-[[2,6-dichloro-4-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one?
3-[[2,6-dichloro-4-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one has a molecular weight of 563.55 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-dichloro-4-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one is sourced from PubChem (CID 143568193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).