methyl 5-[[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]carbamoyl]thiophene-2-carboxylate

C23H23N5O4S — CID 55647068

IUPACmethyl 5-[[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]carbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(CC(=O)N3CCN(c4ncccn4)CC3)cc2)s1
InChIInChI=1S/C23H23N5O4S/c1-32-22(31)19-8-7-18(33-19)21(30)26-17-5-3-16(4-6-17)15-20(29)27-11-13-28(14-12-27)23-24-9-2-10-25-23/h2-10H,11-15H2,1H3,(H,26,30)
InChIKeyUHUJJVHFCIEWIK-UHFFFAOYSA-N
MW465.54 g/mol
LogP2.47
Rot. Bonds6

About methyl 5-[[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]carbamoyl]thiophene-2-carboxylate

methyl 5-[[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]carbamoyl]thiophene-2-carboxylate (PubChem CID 55647068) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is methyl 5-[[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]carbamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]carbamoyl]thiophene-2-carboxylate
PubChem CID55647068
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Namemethyl 5-[[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]carbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(CC(=O)N3CCN(c4ncccn4)CC3)cc2)s1
InChIInChI=1S/C23H23N5O4S/c1-32-22(31)19-8-7-18(33-19)21(30)26-17-5-3-16(4-6-17)15-20(29)27-11-13-28(14-12-27)23-24-9-2-10-25-23/h2-10H,11-15H2,1H3,(H,26,30)
InChIKeyUHUJJVHFCIEWIK-UHFFFAOYSA-N
XLogP2.47
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]carbamoyl]thiophene-2-carboxylate with MolForge

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Related Compounds

N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]naphthalene-2-carboxamide
CID 55647098
3-(4-methoxyphenyl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide
CID 55647017
4-(5-chlorothiophen-2-yl)-4-oxo-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butanamide
CID 55933437
6-(dimethylamino)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]pyridazine-3-carboxamide
CID 56511736
1-methyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]indole-2-carboxamide
CID 55873164
2-(4-ethoxyphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17249493
2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110766851
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593
2-(4-methoxyphenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide
CID 55873034
tert-butyl N-[4-oxo-4-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]anilino]butyl]carbamate
CID 55673210
methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophene-2-carboxylate
CID 134050303
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide
CID 55672885

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]carbamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]carbamoyl]thiophene-2-carboxylate (CID 55647068) is methyl 5-[[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]carbamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]carbamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]carbamoyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)Nc2ccc(CC(=O)N3CCN(c4ncccn4)CC3)cc2)s1.
What is the InChIKey of methyl 5-[[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]carbamoyl]thiophene-2-carboxylate?
The InChIKey is UHUJJVHFCIEWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-32-22(31)19-8-7-18(33-19)21(30)26-17-5-3-16(4-6-17)15-20(29)27-11-13-28(14-12-27)23-24-9-2-10-25-23/h2-10H,11-15H2,1H3,(H,26,30).
What are the key properties of methyl 5-[[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]carbamoyl]thiophene-2-carboxylate?
methyl 5-[[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]carbamoyl]thiophene-2-carboxylate has a molecular weight of 465.54 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]carbamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 55647068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).