N-[5-ethyl-3-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide

C24H28N4OS — CID 3534616

IUPACN-[5-ethyl-3-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide
SMILESCCc1cc(C(c2ccncc2)N2CCN(C)CC2)c(NC(=O)c2ccccc2)s1
InChIInChI=1S/C24H28N4OS/c1-3-20-17-21(24(30-20)26-23(29)19-7-5-4-6-8-19)22(18-9-11-25-12-10-18)28-15-13-27(2)14-16-28/h4-12,17,22H,3,13-16H2,1-2H3,(H,26,29)
InChIKeyWOBSZFQZAWVEOF-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.29
Rot. Bonds6

About N-[5-ethyl-3-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide

N-[5-ethyl-3-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide (PubChem CID 3534616) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is N-[5-ethyl-3-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-ethyl-3-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide
PubChem CID3534616
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC NameN-[5-ethyl-3-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide
SMILESCCc1cc(C(c2ccncc2)N2CCN(C)CC2)c(NC(=O)c2ccccc2)s1
InChIInChI=1S/C24H28N4OS/c1-3-20-17-21(24(30-20)26-23(29)19-7-5-4-6-8-19)22(18-9-11-25-12-10-18)28-15-13-27(2)14-16-28/h4-12,17,22H,3,13-16H2,1-2H3,(H,26,29)
InChIKeyWOBSZFQZAWVEOF-UHFFFAOYSA-N
XLogP4.29
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-ethyl-3-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide?
The IUPAC name of N-[5-ethyl-3-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide (CID 3534616) is N-[5-ethyl-3-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide.
What is the SMILES notation for N-[5-ethyl-3-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide?
The canonical SMILES for N-[5-ethyl-3-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide is CCc1cc(C(c2ccncc2)N2CCN(C)CC2)c(NC(=O)c2ccccc2)s1.
What is the InChIKey of N-[5-ethyl-3-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide?
The InChIKey is WOBSZFQZAWVEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-3-20-17-21(24(30-20)26-23(29)19-7-5-4-6-8-19)22(18-9-11-25-12-10-18)28-15-13-27(2)14-16-28/h4-12,17,22H,3,13-16H2,1-2H3,(H,26,29).
What are the key properties of N-[5-ethyl-3-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide?
N-[5-ethyl-3-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide has a molecular weight of 420.58 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethyl-3-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 3534616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).