methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophene-2-carboxylate

C18H21N3O3S — CID 134050303

IUPACmethyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)s1
InChIInChI=1S/C18H21N3O3S/c1-20-9-11-21(12-10-20)14-5-3-13(4-6-14)19-17(22)15-7-8-16(25-15)18(23)24-2/h3-8H,9-12H2,1-2H3,(H,19,22)
InChIKeyFGNQUOLQTUZOPM-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.54
Rot. Bonds4

About methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophene-2-carboxylate

methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophene-2-carboxylate (PubChem CID 134050303) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophene-2-carboxylate
PubChem CID134050303
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Namemethyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)s1
InChIInChI=1S/C18H21N3O3S/c1-20-9-11-21(12-10-20)14-5-3-13(4-6-14)19-17(22)15-7-8-16(25-15)18(23)24-2/h3-8H,9-12H2,1-2H3,(H,19,22)
InChIKeyFGNQUOLQTUZOPM-UHFFFAOYSA-N
XLogP2.54
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78849662
methyl 5-[(4-iodophenyl)carbamoyl]thiophene-2-carboxylate
CID 38768210
methyl 5-[[4-(cyclopropanecarbonylamino)phenyl]carbamoyl]thiophene-2-carboxylate
CID 38753329
5-acetamido-N-[4-(4-ethylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 17488532
5-methyl-N-(4-morpholin-4-ylphenyl)thiophene-2-carboxamide
CID 8961115
2,5-dimethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 110862459
methyl 5-[(4-phenoxyphenyl)carbamoyl]thiophene-2-carboxylate
CID 38764463
methyl 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]amino]benzoate
CID 109010179
4-(2-methoxyethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide
CID 113105001
methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate
CID 11394069
N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 4508683

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophene-2-carboxylate (CID 134050303) is methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)s1.
What is the InChIKey of methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophene-2-carboxylate?
The InChIKey is FGNQUOLQTUZOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-20-9-11-21(12-10-20)14-5-3-13(4-6-14)19-17(22)15-7-8-16(25-15)18(23)24-2/h3-8H,9-12H2,1-2H3,(H,19,22).
What are the key properties of methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophene-2-carboxylate?
methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophene-2-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 134050303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).