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

C20H25N3O3S — CID 47057132

IUPACmethyl 5-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NCc2ccc(CN3CCN(C)CC3)cc2)s1
InChIInChI=1S/C20H25N3O3S/c1-22-9-11-23(12-10-22)14-16-5-3-15(4-6-16)13-21-19(24)17-7-8-18(27-17)20(25)26-2/h3-8H,9-14H2,1-2H3,(H,21,24)
InChIKeyNWDAXESIYUMTOJ-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.21
Rot. Bonds6

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

methyl 5-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate (PubChem CID 47057132) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is methyl 5-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate
PubChem CID47057132
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Namemethyl 5-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NCc2ccc(CN3CCN(C)CC3)cc2)s1
InChIInChI=1S/C20H25N3O3S/c1-22-9-11-23(12-10-22)14-16-5-3-15(4-6-16)13-21-19(24)17-7-8-18(27-17)20(25)26-2/h3-8H,9-14H2,1-2H3,(H,21,24)
InChIKeyNWDAXESIYUMTOJ-UHFFFAOYSA-N
XLogP2.21
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate with MolForge

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Related Compounds

5-acetyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide
CID 8546646
methyl 5-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate
CID 55708682
2-(cyclopropylmethylamino)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 119901424
methyl 5-[(6-methoxynaphthalen-2-yl)methylcarbamoyl]thiophene-2-carboxylate
CID 35191855
methyl 5-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]thiophene-2-carboxylate
CID 38770782
1-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-6-oxopyridazine-3-carboxamide
CID 55728121
N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-phenylthiophene-2-carboxamide
CID 60514084
5-amino-2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 120647867
methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
CID 86300470
2-methyl-3-(methylamino)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
CID 119901426
3-amino-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]butanamide
CID 119901440
methyl 1-[N'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253386

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate (CID 47057132) is methyl 5-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)NCc2ccc(CN3CCN(C)CC3)cc2)s1.
What is the InChIKey of methyl 5-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate?
The InChIKey is NWDAXESIYUMTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-22-9-11-23(12-10-22)14-16-5-3-15(4-6-16)13-21-19(24)17-7-8-18(27-17)20(25)26-2/h3-8H,9-14H2,1-2H3,(H,21,24).
What are the key properties of methyl 5-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate?
methyl 5-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate has a molecular weight of 387.51 g/mol, XLogP of 2.21, 6 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)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 47057132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).