dimethyl 5-[[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]carbamothioylamino]benzene-1,3-dicarboxylate

C26H33N3O7S — CID 100571739

IUPACdimethyl 5-[[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]carbamothioylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=S)NC2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C26H33N3O7S/c1-32-21-10-16(11-22(33-2)23(21)34-3)15-29-8-6-19(7-9-29)27-26(37)28-20-13-17(24(30)35-4)12-18(14-20)25(31)36-5/h10-14,19H,6-9,15H2,1-5H3,(H2,27,28,37)
InChIKeyRORUCHWAMBETBV-UHFFFAOYSA-N
MW531.63 g/mol
LogP3.24
Rot. Bonds9

About dimethyl 5-[[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]carbamothioylamino]benzene-1,3-dicarboxylate

dimethyl 5-[[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]carbamothioylamino]benzene-1,3-dicarboxylate (PubChem CID 100571739) has the molecular formula C26H33N3O7S and a molecular weight of 531.63 g/mol. Its IUPAC name is dimethyl 5-[[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]carbamothioylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]carbamothioylamino]benzene-1,3-dicarboxylate
PubChem CID100571739
Molecular FormulaC26H33N3O7S
Molecular Weight531.63 g/mol
Exact Mass531.20
IUPAC Namedimethyl 5-[[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]carbamothioylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=S)NC2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C26H33N3O7S/c1-32-21-10-16(11-22(33-2)23(21)34-3)15-29-8-6-19(7-9-29)27-26(37)28-20-13-17(24(30)35-4)12-18(14-20)25(31)36-5/h10-14,19H,6-9,15H2,1-5H3,(H2,27,28,37)
InChIKeyRORUCHWAMBETBV-UHFFFAOYSA-N
XLogP3.24
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze dimethyl 5-[[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]carbamothioylamino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

1-(3,5-dimethylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea
CID 100571463
1-(4-propan-2-ylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea
CID 100571710
dimethyl 5-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate
CID 92676048
4-acetamido-2-methoxy-5-nitro-N-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 12821281
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185
3,4,5-trimethoxy-N-[2-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]benzamide
CID 55952881
oxalic acid;piperidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 2903448
1-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 5140911
N-cyclopentyl-N'-(3,4,5-trimethoxyphenyl)oxamide
CID 108984057
N-(1-benzylpiperidin-4-yl)-5-iodo-2,3-dimethoxybenzamide
CID 15167711
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 46454579
1-(1-benzylpiperidin-4-yl)-3-(2-methoxyphenyl)urea
CID 6469046

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]carbamothioylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]carbamothioylamino]benzene-1,3-dicarboxylate (CID 100571739) is dimethyl 5-[[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]carbamothioylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]carbamothioylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]carbamothioylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=S)NC2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]carbamothioylamino]benzene-1,3-dicarboxylate?
The InChIKey is RORUCHWAMBETBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O7S/c1-32-21-10-16(11-22(33-2)23(21)34-3)15-29-8-6-19(7-9-29)27-26(37)28-20-13-17(24(30)35-4)12-18(14-20)25(31)36-5/h10-14,19H,6-9,15H2,1-5H3,(H2,27,28,37).
What are the key properties of dimethyl 5-[[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]carbamothioylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]carbamothioylamino]benzene-1,3-dicarboxylate has a molecular weight of 531.63 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]carbamothioylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 100571739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).