1-benzyl-3-[[4-[(3,4-dichlorophenyl)methyl]-1-oxo-1,4-thiazinan-2-yl]methyl]urea

C20H23Cl2N3O2S — CID 10321004

IUPAC1-benzyl-3-[[4-[(3,4-dichlorophenyl)methyl]-1-oxo-1,4-thiazinan-2-yl]methyl]urea
SMILESO=C(NCc1ccccc1)NCC1CN(Cc2ccc(Cl)c(Cl)c2)CCS1=O
InChIInChI=1S/C20H23Cl2N3O2S/c21-18-7-6-16(10-19(18)22)13-25-8-9-28(27)17(14-25)12-24-20(26)23-11-15-4-2-1-3-5-15/h1-7,10,17H,8-9,11-14H2,(H2,23,24,26)
InChIKeyBNPOFGWYQMUVHH-UHFFFAOYSA-N
MW440.40 g/mol
LogP3.43
Rot. Bonds6

About 1-benzyl-3-[[4-[(3,4-dichlorophenyl)methyl]-1-oxo-1,4-thiazinan-2-yl]methyl]urea

1-benzyl-3-[[4-[(3,4-dichlorophenyl)methyl]-1-oxo-1,4-thiazinan-2-yl]methyl]urea (PubChem CID 10321004) has the molecular formula C20H23Cl2N3O2S and a molecular weight of 440.40 g/mol. Its IUPAC name is 1-benzyl-3-[[4-[(3,4-dichlorophenyl)methyl]-1-oxo-1,4-thiazinan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[[4-[(3,4-dichlorophenyl)methyl]-1-oxo-1,4-thiazinan-2-yl]methyl]urea
PubChem CID10321004
Molecular FormulaC20H23Cl2N3O2S
Molecular Weight440.40 g/mol
Exact Mass439.09
IUPAC Name1-benzyl-3-[[4-[(3,4-dichlorophenyl)methyl]-1-oxo-1,4-thiazinan-2-yl]methyl]urea
SMILESO=C(NCc1ccccc1)NCC1CN(Cc2ccc(Cl)c(Cl)c2)CCS1=O
InChIInChI=1S/C20H23Cl2N3O2S/c21-18-7-6-16(10-19(18)22)13-25-8-9-28(27)17(14-25)12-24-20(26)23-11-15-4-2-1-3-5-15/h1-7,10,17H,8-9,11-14H2,(H2,23,24,26)
InChIKeyBNPOFGWYQMUVHH-UHFFFAOYSA-N
XLogP3.43
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-benzyl-3-[[4-[(3,4-dichlorophenyl)methyl]-1-oxo-1,4-thiazinan-2-yl]methyl]urea with MolForge

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Related Compounds

1-[[4-(benzenesulfonamido)phenyl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea;dihydrate
CID 69068169
5-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-2-fluorobenzoic acid
CID 142811298
N-[2-(benzylcarbamoyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43923445
1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea
CID 53234320
N-[[4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-2-phenylacetamide
CID 10024349
N-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43920957
1-[(4-chlorophenyl)methyl]-3-[[4-[(3-iodophenyl)methyl]morpholin-2-yl]methyl]urea
CID 10278623
N-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-(5-methyl-2-phenyl-2H-1,3-oxazol-3-yl)acetamide
CID 22115349
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 17383605
N-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43920949
1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea
CID 53235419
1-[(3,4-dichlorophenyl)methyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-4-carboxamide
CID 38102463

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-[(3,4-dichlorophenyl)methyl]-1-oxo-1,4-thiazinan-2-yl]methyl]urea?
The IUPAC name of 1-benzyl-3-[[4-[(3,4-dichlorophenyl)methyl]-1-oxo-1,4-thiazinan-2-yl]methyl]urea (CID 10321004) is 1-benzyl-3-[[4-[(3,4-dichlorophenyl)methyl]-1-oxo-1,4-thiazinan-2-yl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-[[4-[(3,4-dichlorophenyl)methyl]-1-oxo-1,4-thiazinan-2-yl]methyl]urea?
The canonical SMILES for 1-benzyl-3-[[4-[(3,4-dichlorophenyl)methyl]-1-oxo-1,4-thiazinan-2-yl]methyl]urea is O=C(NCc1ccccc1)NCC1CN(Cc2ccc(Cl)c(Cl)c2)CCS1=O.
What is the InChIKey of 1-benzyl-3-[[4-[(3,4-dichlorophenyl)methyl]-1-oxo-1,4-thiazinan-2-yl]methyl]urea?
The InChIKey is BNPOFGWYQMUVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O2S/c21-18-7-6-16(10-19(18)22)13-25-8-9-28(27)17(14-25)12-24-20(26)23-11-15-4-2-1-3-5-15/h1-7,10,17H,8-9,11-14H2,(H2,23,24,26).
What are the key properties of 1-benzyl-3-[[4-[(3,4-dichlorophenyl)methyl]-1-oxo-1,4-thiazinan-2-yl]methyl]urea?
1-benzyl-3-[[4-[(3,4-dichlorophenyl)methyl]-1-oxo-1,4-thiazinan-2-yl]methyl]urea has a molecular weight of 440.40 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[4-[(3,4-dichlorophenyl)methyl]-1-oxo-1,4-thiazinan-2-yl]methyl]urea is sourced from PubChem (CID 10321004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).