N-[4-(4-ethylpiperazin-1-yl)butyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide

C19H32N4O3S2 — CID 78871188

IUPACN-[4-(4-ethylpiperazin-1-yl)butyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
SMILESCCN1CCN(CCCCNC(=O)c2sccc2S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C19H32N4O3S2/c1-2-21-12-14-22(15-13-21)9-4-3-8-20-19(24)18-17(7-16-27-18)28(25,26)23-10-5-6-11-23/h7,16H,2-6,8-15H2,1H3,(H,20,24)
InChIKeyPKDORJFYIPEAAW-UHFFFAOYSA-N
MW428.62 g/mol
LogP1.68
Rot. Bonds9

About N-[4-(4-ethylpiperazin-1-yl)butyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide

N-[4-(4-ethylpiperazin-1-yl)butyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide (PubChem CID 78871188) has the molecular formula C19H32N4O3S2 and a molecular weight of 428.62 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)butyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)butyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
PubChem CID78871188
Molecular FormulaC19H32N4O3S2
Molecular Weight428.62 g/mol
Exact Mass428.19
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)butyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
SMILESCCN1CCN(CCCCNC(=O)c2sccc2S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C19H32N4O3S2/c1-2-21-12-14-22(15-13-21)9-4-3-8-20-19(24)18-17(7-16-27-18)28(25,26)23-10-5-6-11-23/h7,16H,2-6,8-15H2,1H3,(H,20,24)
InChIKeyPKDORJFYIPEAAW-UHFFFAOYSA-N
XLogP1.68
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 134037246
N-(3-butoxypropyl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 51338664
tert-butyl 4-[2-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate
CID 55991918
N-[2-(2-methylpropanoylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 32626260
4-chloro-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55660146
N-[3-(4-ethylpiperazin-1-yl)propyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55660270
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 24633424
N-[2-(cyclohexanecarbonylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 55805610
N-[3-(methylamino)propyl]-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide;hydrochloride
CID 119431684
N-[2-(methylamino)propyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 120829612
N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
CID 53076889
3-(dimethylsulfamoyl)-N-(3-piperazin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride
CID 119392093

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)butyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)butyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide (CID 78871188) is N-[4-(4-ethylpiperazin-1-yl)butyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)butyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)butyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide is CCN1CCN(CCCCNC(=O)c2sccc2S(=O)(=O)N2CCCC2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)butyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The InChIKey is PKDORJFYIPEAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3S2/c1-2-21-12-14-22(15-13-21)9-4-3-8-20-19(24)18-17(7-16-27-18)28(25,26)23-10-5-6-11-23/h7,16H,2-6,8-15H2,1H3,(H,20,24).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)butyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
N-[4-(4-ethylpiperazin-1-yl)butyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide has a molecular weight of 428.62 g/mol, XLogP of 1.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)butyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 78871188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).