N-[2-(4-methoxyphenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide

C25H29N3O2S — CID 117087982

IUPACN-[2-(4-methoxyphenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)cc3)s2)cc1
InChIInChI=1S/C25H29N3O2S/c1-27-15-17-28(18-16-27)21-7-5-20(6-8-21)23-11-12-24(31-23)25(29)26-14-13-19-3-9-22(30-2)10-4-19/h3-12H,13-18H2,1-2H3,(H,26,29)
InChIKeyJBQZYIYSOGSNMZ-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.15
Rot. Bonds7

About N-[2-(4-methoxyphenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide

N-[2-(4-methoxyphenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide (PubChem CID 117087982) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
PubChem CID117087982
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)cc3)s2)cc1
InChIInChI=1S/C25H29N3O2S/c1-27-15-17-28(18-16-27)21-7-5-20(6-8-21)23-11-12-24(31-23)25(29)26-14-13-19-3-9-22(30-2)10-4-19/h3-12H,13-18H2,1-2H3,(H,26,29)
InChIKeyJBQZYIYSOGSNMZ-UHFFFAOYSA-N
XLogP4.15
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide (CID 117087982) is N-[2-(4-methoxyphenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide is COc1ccc(CCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)cc3)s2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide?
The InChIKey is JBQZYIYSOGSNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-27-15-17-28(18-16-27)21-7-5-20(6-8-21)23-11-12-24(31-23)25(29)26-14-13-19-3-9-22(30-2)10-4-19/h3-12H,13-18H2,1-2H3,(H,26,29).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide?
N-[2-(4-methoxyphenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide has a molecular weight of 435.59 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 117087982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).