2-[4-[2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]sulfonylbenzonitrile

C23H26N4O3S2 — CID 25497950

IUPAC2-[4-[2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCc3sccc3[C@H]2C2CC2)CC1
InChIInChI=1S/C23H26N4O3S2/c24-15-18-3-1-2-4-21(18)32(29,30)27-12-10-25(11-13-27)22(28)16-26-9-7-20-19(8-14-31-20)23(26)17-5-6-17/h1-4,8,14,17,23H,5-7,9-13,16H2/t23-/m1/s1
InChIKeyIXUFSPGUISTXFV-HSZRJFAPSA-N
MW470.62 g/mol
LogP2.46
Rot. Bonds5

About 2-[4-[2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 25497950) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 2-[4-[2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID25497950
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC Name2-[4-[2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCc3sccc3[C@H]2C2CC2)CC1
InChIInChI=1S/C23H26N4O3S2/c24-15-18-3-1-2-4-21(18)32(29,30)27-12-10-25(11-13-27)22(28)16-26-9-7-20-19(8-14-31-20)23(26)17-5-6-17/h1-4,8,14,17,23H,5-7,9-13,16H2/t23-/m1/s1
InChIKeyIXUFSPGUISTXFV-HSZRJFAPSA-N
XLogP2.46
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
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2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-(2,3-dihydroindol-1-yl)ethanone
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4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
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1-(4-methylsulfonylpiperazin-1-yl)-2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 40817492
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ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
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2-[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
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1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 100886480
2-[(4S)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-(2,6-dichlorophenyl)acetamide
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2-[4-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]sulfonylbenzonitrile (CID 25497950) is 2-[4-[2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCc3sccc3[C@H]2C2CC2)CC1.
What is the InChIKey of 2-[4-[2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is IXUFSPGUISTXFV-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c24-15-18-3-1-2-4-21(18)32(29,30)27-12-10-25(11-13-27)22(28)16-26-9-7-20-19(8-14-31-20)23(26)17-5-6-17/h1-4,8,14,17,23H,5-7,9-13,16H2/t23-/m1/s1.
What are the key properties of 2-[4-[2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 470.62 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 25497950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).