N-butyl-2-(4-methylpiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide

C18H31N3OS — CID 50950946

IUPACN-butyl-2-(4-methylpiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
SMILESCCCCN(Cc1ccc(C)s1)C(=O)C(C)N1CCN(C)CC1
InChIInChI=1S/C18H31N3OS/c1-5-6-9-21(14-17-8-7-15(2)23-17)18(22)16(3)20-12-10-19(4)11-13-20/h7-8,16H,5-6,9-14H2,1-4H3
InChIKeyPHZRGUFGGKAIFP-UHFFFAOYSA-N
MW337.53 g/mol
LogP2.82
Rot. Bonds7

About N-butyl-2-(4-methylpiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide

N-butyl-2-(4-methylpiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide (PubChem CID 50950946) has the molecular formula C18H31N3OS and a molecular weight of 337.53 g/mol. Its IUPAC name is N-butyl-2-(4-methylpiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide.

Molecular Properties

Compound NameN-butyl-2-(4-methylpiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
PubChem CID50950946
Molecular FormulaC18H31N3OS
Molecular Weight337.53 g/mol
Exact Mass337.22
IUPAC NameN-butyl-2-(4-methylpiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
SMILESCCCCN(Cc1ccc(C)s1)C(=O)C(C)N1CCN(C)CC1
InChIInChI=1S/C18H31N3OS/c1-5-6-9-21(14-17-8-7-15(2)23-17)18(22)16(3)20-12-10-19(4)11-13-20/h7-8,16H,5-6,9-14H2,1-4H3
InChIKeyPHZRGUFGGKAIFP-UHFFFAOYSA-N
XLogP2.82
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.53
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(4-methylpiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide?
The IUPAC name of N-butyl-2-(4-methylpiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide (CID 50950946) is N-butyl-2-(4-methylpiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide.
What is the SMILES notation for N-butyl-2-(4-methylpiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide?
The canonical SMILES for N-butyl-2-(4-methylpiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide is CCCCN(Cc1ccc(C)s1)C(=O)C(C)N1CCN(C)CC1.
What is the InChIKey of N-butyl-2-(4-methylpiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide?
The InChIKey is PHZRGUFGGKAIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3OS/c1-5-6-9-21(14-17-8-7-15(2)23-17)18(22)16(3)20-12-10-19(4)11-13-20/h7-8,16H,5-6,9-14H2,1-4H3.
What are the key properties of N-butyl-2-(4-methylpiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide?
N-butyl-2-(4-methylpiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide has a molecular weight of 337.53 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-methylpiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide is sourced from PubChem (CID 50950946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).