1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one

C18H29N3O2S — CID 110420377

IUPAC1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one
SMILESCN(C)CCC(=O)N1CCN(C(=O)CCCCc2cccs2)CC1
InChIInChI=1S/C18H29N3O2S/c1-19(2)10-9-18(23)21-13-11-20(12-14-21)17(22)8-4-3-6-16-7-5-15-24-16/h5,7,15H,3-4,6,8-14H2,1-2H3
InChIKeyJQZYCSFAYAAQGQ-UHFFFAOYSA-N
MW351.52 g/mol
LogP2.08
Rot. Bonds8

About 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one

1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one (PubChem CID 110420377) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one
PubChem CID110420377
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one
SMILESCN(C)CCC(=O)N1CCN(C(=O)CCCCc2cccs2)CC1
InChIInChI=1S/C18H29N3O2S/c1-19(2)10-9-18(23)21-13-11-20(12-14-21)17(22)8-4-3-6-16-7-5-15-24-16/h5,7,15H,3-4,6,8-14H2,1-2H3
InChIKeyJQZYCSFAYAAQGQ-UHFFFAOYSA-N
XLogP2.08
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one
CID 110617956
ethyl 4-(5-thiophen-2-ylpentanoyl)piperazine-1-carboxylate
CID 110297724
1-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]-5-thiophen-2-ylpentan-1-one
CID 110420641
1-(4-hydroxy-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 80706917
3-[2-(dimethylamino)ethyl]-8-(4-thiophen-2-ylbutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70760637
1-[3-(aminomethyl)pyrrolidin-1-yl]-6-thiophen-2-ylhexan-1-one
CID 119484105
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-6-thiophen-2-ylhexan-1-one
CID 119622425
N,N-dimethyl-4-thiophen-2-ylbutan-1-amine
CID 67930635
1-[4-(2-oxopropyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110665574
1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 78774501
2-oxo-N-propan-2-yl-2-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-yl]acetamide
CID 51305589
1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95726421

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one?
The IUPAC name of 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one (CID 110420377) is 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one.
What is the SMILES notation for 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one?
The canonical SMILES for 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one is CN(C)CCC(=O)N1CCN(C(=O)CCCCc2cccs2)CC1.
What is the InChIKey of 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one?
The InChIKey is JQZYCSFAYAAQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-19(2)10-9-18(23)21-13-11-20(12-14-21)17(22)8-4-3-6-16-7-5-15-24-16/h5,7,15H,3-4,6,8-14H2,1-2H3.
What are the key properties of 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one?
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one has a molecular weight of 351.52 g/mol, XLogP of 2.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one is sourced from PubChem (CID 110420377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).