5-methyl-N-[3-oxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1H-isoindol-4-yl]thiophene-2-carboxamide

C25H27N5O2S — CID 142209597

IUPAC5-methyl-N-[3-oxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1H-isoindol-4-yl]thiophene-2-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc3c2C(=O)N(CCN2CCN(c4ccncc4)CC2)C3)s1
InChIInChI=1S/C25H27N5O2S/c1-18-5-6-22(33-18)24(31)27-21-4-2-3-19-17-30(25(32)23(19)21)16-13-28-11-14-29(15-12-28)20-7-9-26-10-8-20/h2-10H,11-17H2,1H3,(H,27,31)
InChIKeyYEBTTWHNLRLBLY-UHFFFAOYSA-N
MW461.59 g/mol
LogP3.48
Rot. Bonds6

About 5-methyl-N-[3-oxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1H-isoindol-4-yl]thiophene-2-carboxamide

5-methyl-N-[3-oxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1H-isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 142209597) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 5-methyl-N-[3-oxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1H-isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[3-oxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1H-isoindol-4-yl]thiophene-2-carboxamide
PubChem CID142209597
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name5-methyl-N-[3-oxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1H-isoindol-4-yl]thiophene-2-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc3c2C(=O)N(CCN2CCN(c4ccncc4)CC2)C3)s1
InChIInChI=1S/C25H27N5O2S/c1-18-5-6-22(33-18)24(31)27-21-4-2-3-19-17-30(25(32)23(19)21)16-13-28-11-14-29(15-12-28)20-7-9-26-10-8-20/h2-10H,11-17H2,1H3,(H,27,31)
InChIKeyYEBTTWHNLRLBLY-UHFFFAOYSA-N
XLogP3.48
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[3-oxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1H-isoindol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-methyl-N-[3-oxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1H-isoindol-4-yl]thiophene-2-carboxamide (CID 142209597) is 5-methyl-N-[3-oxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1H-isoindol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[3-oxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1H-isoindol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-methyl-N-[3-oxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1H-isoindol-4-yl]thiophene-2-carboxamide is Cc1ccc(C(=O)Nc2cccc3c2C(=O)N(CCN2CCN(c4ccncc4)CC2)C3)s1.
What is the InChIKey of 5-methyl-N-[3-oxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1H-isoindol-4-yl]thiophene-2-carboxamide?
The InChIKey is YEBTTWHNLRLBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-18-5-6-22(33-18)24(31)27-21-4-2-3-19-17-30(25(32)23(19)21)16-13-28-11-14-29(15-12-28)20-7-9-26-10-8-20/h2-10H,11-17H2,1H3,(H,27,31).
What are the key properties of 5-methyl-N-[3-oxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1H-isoindol-4-yl]thiophene-2-carboxamide?
5-methyl-N-[3-oxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1H-isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[3-oxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1H-isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 142209597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).