2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile

C15H21N3O2S — CID 71865601

IUPAC2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
SMILESCOc1csc(C(=O)N2CCN(C(C#N)C(C)C)CC2)c1
InChIInChI=1S/C15H21N3O2S/c1-11(2)13(9-16)17-4-6-18(7-5-17)15(19)14-8-12(20-3)10-21-14/h8,10-11,13H,4-7H2,1-3H3
InChIKeyQGBJUFGBEZXFGD-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.06
Rot. Bonds4

About 2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile

2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile (PubChem CID 71865601) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
PubChem CID71865601
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
SMILESCOc1csc(C(=O)N2CCN(C(C#N)C(C)C)CC2)c1
InChIInChI=1S/C15H21N3O2S/c1-11(2)13(9-16)17-4-6-18(7-5-17)15(19)14-8-12(20-3)10-21-14/h8,10-11,13H,4-7H2,1-3H3
InChIKeyQGBJUFGBEZXFGD-UHFFFAOYSA-N
XLogP2.06
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxythiophen-2-yl)-piperidin-1-ylmethanone
CID 79459949
2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]butanethioamide
CID 81121719
[4-(1-hydroxyethyl)piperidin-1-yl]-(4-methoxythiophen-2-yl)methanone
CID 103720299
[3-(1-aminoethyl)piperidin-1-yl]-(4-methoxythiophen-2-yl)methanone
CID 81119549
(4-methoxythiophen-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304268
(2R)-2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-3-methylbutanenitrile
CID 95151671
2-[1-(4-methoxythiophene-2-carbonyl)piperidin-4-yl]oxyacetic acid
CID 81127210
methyl 4-(4-methoxythiophene-2-carbonyl)morpholine-2-carboxylate
CID 79465235
(2S)-2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
CID 96570073
(3R)-1-(4-methoxythiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124596105
N-(2-cyanopropyl)-4-methoxy-N-methylthiophene-2-carboxamide
CID 79467466
(4-methoxythiophen-2-yl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 124572642

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile?
The IUPAC name of 2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile (CID 71865601) is 2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile?
The canonical SMILES for 2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile is COc1csc(C(=O)N2CCN(C(C#N)C(C)C)CC2)c1.
What is the InChIKey of 2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile?
The InChIKey is QGBJUFGBEZXFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-11(2)13(9-16)17-4-6-18(7-5-17)15(19)14-8-12(20-3)10-21-14/h8,10-11,13H,4-7H2,1-3H3.
What are the key properties of 2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile?
2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile has a molecular weight of 307.42 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile is sourced from PubChem (CID 71865601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).