N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide

C21H27N3O2S — CID 134016428

IUPACN-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2ccc(N3CCN(C)CC3)c(C)c2)s1
InChIInChI=1S/C21H27N3O2S/c1-15-14-17(5-6-18(15)24-12-10-23(3)11-13-24)22-21(26)9-7-19(25)20-8-4-16(2)27-20/h4-6,8,14H,7,9-13H2,1-3H3,(H,22,26)
InChIKeySJZDEAZLSCNPGQ-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.72
Rot. Bonds6

About N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide

N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide (PubChem CID 134016428) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
PubChem CID134016428
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameN-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2ccc(N3CCN(C)CC3)c(C)c2)s1
InChIInChI=1S/C21H27N3O2S/c1-15-14-17(5-6-18(15)24-12-10-23(3)11-13-24)22-21(26)9-7-19(25)20-8-4-16(2)27-20/h4-6,8,14H,7,9-13H2,1-3H3,(H,22,26)
InChIKeySJZDEAZLSCNPGQ-UHFFFAOYSA-N
XLogP3.72
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 51273382
2-(4-bromophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 38172833
4-(5-methylthiophen-2-yl)-4-oxo-N-(2-piperidin-1-ylphenyl)butanamide
CID 39759961
3-(1-adamantylcarbamoylamino)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 134016396
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)sulfanylacetamide
CID 39726957
2-(2-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 24535268
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 42489231
N-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]cyclopropanecarboxamide
CID 25276476
N-[3-amino-4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 91676098
3-acetamido-3-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 55492554
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55457326
2-(2,5-dimethylphenoxy)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 39726745

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The IUPAC name of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide (CID 134016428) is N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide.
What is the SMILES notation for N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The canonical SMILES for N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)Nc2ccc(N3CCN(C)CC3)c(C)c2)s1.
What is the InChIKey of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The InChIKey is SJZDEAZLSCNPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-15-14-17(5-6-18(15)24-12-10-23(3)11-13-24)22-21(26)9-7-19(25)20-8-4-16(2)27-20/h4-6,8,14H,7,9-13H2,1-3H3,(H,22,26).
What are the key properties of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide has a molecular weight of 385.53 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide is sourced from PubChem (CID 134016428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).