(4-prop-2-enylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C16H22N2OS — CID 6469292

IUPAC(4-prop-2-enylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESC=CCN1CCN(C(=O)c2cc3c(s2)CCCC3)CC1
InChIInChI=1S/C16H22N2OS/c1-2-7-17-8-10-18(11-9-17)16(19)15-12-13-5-3-4-6-14(13)20-15/h2,12H,1,3-11H2
InChIKeyGBXLQWBCVIWVPD-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.57
Rot. Bonds3

About (4-prop-2-enylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

(4-prop-2-enylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 6469292) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is (4-prop-2-enylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name(4-prop-2-enylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID6469292
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name(4-prop-2-enylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESC=CCN1CCN(C(=O)c2cc3c(s2)CCCC3)CC1
InChIInChI=1S/C16H22N2OS/c1-2-7-17-8-10-18(11-9-17)16(19)15-12-13-5-3-4-6-14(13)20-15/h2,12H,1,3-11H2
InChIKeyGBXLQWBCVIWVPD-UHFFFAOYSA-N
XLogP2.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Piperidin-1-yl(4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)methanone
CID 2072949
1-(4,5,6,7-Tetrahydro-2-benzothien-1-ylcarbonyl)piperidine
CID 596805
Phenyl-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 2740735
N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-5-phenylthiophene-2-carboxamide
CID 10291446
(4-Phenylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 685850
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-thiophen-2-ylmethanone
CID 2567966
N1-[1-(2-thienylcarbonyl)-4-piperidyl]benzamide
CID 2729508
(4-Methyl-1-piperazinyl)-(2-thieno[3,2-b][1]benzothiolyl)methanone
CID 4385641
[4-(5-Ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]-phenylmethanone
CID 4780261
5-methyl-N-[2-oxo-2-(3-phenylpropylamino)ethyl]thiophene-2-carboxamide
CID 4787702
(5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-prop-2-enylpiperazin-1-yl)methanone
CID 6466553
(5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467189

Frequently Asked Questions

What is the IUPAC name of (4-prop-2-enylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of (4-prop-2-enylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 6469292) is (4-prop-2-enylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for (4-prop-2-enylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for (4-prop-2-enylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is C=CCN1CCN(C(=O)c2cc3c(s2)CCCC3)CC1.
What is the InChIKey of (4-prop-2-enylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is GBXLQWBCVIWVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-2-7-17-8-10-18(11-9-17)16(19)15-12-13-5-3-4-6-14(13)20-15/h2,12H,1,3-11H2.
What are the key properties of (4-prop-2-enylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
(4-prop-2-enylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 290.43 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-2-enylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 6469292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).