methyl 4-methyl-3-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylcarbamothioylamino]benzoate

C23H29N3O2S — CID 100724003

IUPACmethyl 4-methyl-3-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylcarbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=S)NCc2ccc(N3CCC[C@@H](C)C3)cc2)c1
InChIInChI=1S/C23H29N3O2S/c1-16-5-4-12-26(15-16)20-10-7-18(8-11-20)14-24-23(29)25-21-13-19(22(27)28-3)9-6-17(21)2/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H2,24,25,29)/t16-/m1/s1
InChIKeyIOZXAPKQHOKUNB-MRXNPFEDSA-N
MW411.57 g/mol
LogP4.50
Rot. Bonds5

About methyl 4-methyl-3-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylcarbamothioylamino]benzoate

methyl 4-methyl-3-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylcarbamothioylamino]benzoate (PubChem CID 100724003) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is methyl 4-methyl-3-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylcarbamothioylamino]benzoate
PubChem CID100724003
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Namemethyl 4-methyl-3-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylcarbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=S)NCc2ccc(N3CCC[C@@H](C)C3)cc2)c1
InChIInChI=1S/C23H29N3O2S/c1-16-5-4-12-26(15-16)20-10-7-18(8-11-20)14-24-23(29)25-21-13-19(22(27)28-3)9-6-17(21)2/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H2,24,25,29)/t16-/m1/s1
InChIKeyIOZXAPKQHOKUNB-MRXNPFEDSA-N
XLogP4.50
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-3-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]benzoate
CID 132665048
methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
CID 90090006
1-(2-chlorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea
CID 100723624
methyl 4-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamothioylamino]benzoate
CID 100749245
1-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 100724551
4-ethoxy-3-methyl-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzamide
CID 133160362
N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
CID 100610781
1-(3-fluorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea
CID 100723971
1-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 125048125
4-methoxy-2-methyl-N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]-5-propan-2-ylbenzamide
CID 100716391
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197324
1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197312

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylcarbamothioylamino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylcarbamothioylamino]benzoate (CID 100724003) is methyl 4-methyl-3-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylcarbamothioylamino]benzoate is COC(=O)c1ccc(C)c(NC(=S)NCc2ccc(N3CCC[C@@H](C)C3)cc2)c1.
What is the InChIKey of methyl 4-methyl-3-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylcarbamothioylamino]benzoate?
The InChIKey is IOZXAPKQHOKUNB-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-16-5-4-12-26(15-16)20-10-7-18(8-11-20)14-24-23(29)25-21-13-19(22(27)28-3)9-6-17(21)2/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H2,24,25,29)/t16-/m1/s1.
What are the key properties of methyl 4-methyl-3-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylcarbamothioylamino]benzoate?
methyl 4-methyl-3-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylcarbamothioylamino]benzoate has a molecular weight of 411.57 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylcarbamothioylamino]benzoate is sourced from PubChem (CID 100724003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).