5-chloro-N-[2-formyl-3-[methyl-(3-oxo-3-piperazin-1-ylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide;ethane

C23H29ClN4O4S — CID 142209577

IUPAC5-chloro-N-[2-formyl-3-[methyl-(3-oxo-3-piperazin-1-ylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide;ethane
SMILESCC.CN(CCC(=O)N1CCNCC1)C(=O)c1cccc(NC(=O)c2ccc(Cl)s2)c1C=O
InChIInChI=1S/C21H23ClN4O4S.C2H6/c1-25(10-7-19(28)26-11-8-23-9-12-26)21(30)14-3-2-4-16(15(14)13-27)24-20(29)17-5-6-18(22)31-17;1-2/h2-6,13,23H,7-12H2,1H3,(H,24,29);1-2H3
InChIKeyWDGVKOIHALEOHV-UHFFFAOYSA-N
MW493.03 g/mol
LogP3.39
Rot. Bonds7

About 5-chloro-N-[2-formyl-3-[methyl-(3-oxo-3-piperazin-1-ylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide;ethane

5-chloro-N-[2-formyl-3-[methyl-(3-oxo-3-piperazin-1-ylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide;ethane (PubChem CID 142209577) has the molecular formula C23H29ClN4O4S and a molecular weight of 493.03 g/mol. Its IUPAC name is 5-chloro-N-[2-formyl-3-[methyl-(3-oxo-3-piperazin-1-ylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide;ethane.

Molecular Properties

Compound Name5-chloro-N-[2-formyl-3-[methyl-(3-oxo-3-piperazin-1-ylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide;ethane
PubChem CID142209577
Molecular FormulaC23H29ClN4O4S
Molecular Weight493.03 g/mol
Exact Mass492.16
IUPAC Name5-chloro-N-[2-formyl-3-[methyl-(3-oxo-3-piperazin-1-ylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide;ethane
SMILESCC.CN(CCC(=O)N1CCNCC1)C(=O)c1cccc(NC(=O)c2ccc(Cl)s2)c1C=O
InChIInChI=1S/C21H23ClN4O4S.C2H6/c1-25(10-7-19(28)26-11-8-23-9-12-26)21(30)14-3-2-4-16(15(14)13-27)24-20(29)17-5-6-18(22)31-17;1-2/h2-6,13,23H,7-12H2,1H3,(H,24,29);1-2H3
InChIKeyWDGVKOIHALEOHV-UHFFFAOYSA-N
XLogP3.39
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-formyl-3-[methyl-(3-oxo-3-piperazin-1-ylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide;ethane?
The IUPAC name of 5-chloro-N-[2-formyl-3-[methyl-(3-oxo-3-piperazin-1-ylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide;ethane (CID 142209577) is 5-chloro-N-[2-formyl-3-[methyl-(3-oxo-3-piperazin-1-ylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide;ethane.
What is the SMILES notation for 5-chloro-N-[2-formyl-3-[methyl-(3-oxo-3-piperazin-1-ylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide;ethane?
The canonical SMILES for 5-chloro-N-[2-formyl-3-[methyl-(3-oxo-3-piperazin-1-ylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide;ethane is CC.CN(CCC(=O)N1CCNCC1)C(=O)c1cccc(NC(=O)c2ccc(Cl)s2)c1C=O.
What is the InChIKey of 5-chloro-N-[2-formyl-3-[methyl-(3-oxo-3-piperazin-1-ylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide;ethane?
The InChIKey is WDGVKOIHALEOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4S.C2H6/c1-25(10-7-19(28)26-11-8-23-9-12-26)21(30)14-3-2-4-16(15(14)13-27)24-20(29)17-5-6-18(22)31-17;1-2/h2-6,13,23H,7-12H2,1H3,(H,24,29);1-2H3.
What are the key properties of 5-chloro-N-[2-formyl-3-[methyl-(3-oxo-3-piperazin-1-ylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide;ethane?
5-chloro-N-[2-formyl-3-[methyl-(3-oxo-3-piperazin-1-ylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide;ethane has a molecular weight of 493.03 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-formyl-3-[methyl-(3-oxo-3-piperazin-1-ylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide;ethane is sourced from PubChem (CID 142209577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).