1-chloro-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoquinoline

C18H18ClN3S — CID 30756568

IUPAC1-chloro-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoquinoline
SMILESClc1nc(N2CCN(Cc3cccs3)CC2)cc2ccccc12
InChIInChI=1S/C18H18ClN3S/c19-18-16-6-2-1-4-14(16)12-17(20-18)22-9-7-21(8-10-22)13-15-5-3-11-23-15/h1-6,11-12H,7-10,13H2
InChIKeyMEOUCGSZWQAZAV-UHFFFAOYSA-N
MW343.88 g/mol
LogP4.27
Rot. Bonds3

About 1-chloro-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoquinoline

1-chloro-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoquinoline (PubChem CID 30756568) has the molecular formula C18H18ClN3S and a molecular weight of 343.88 g/mol. Its IUPAC name is 1-chloro-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoquinoline.

Molecular Properties

Compound Name1-chloro-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoquinoline
PubChem CID30756568
Molecular FormulaC18H18ClN3S
Molecular Weight343.88 g/mol
Exact Mass343.09
IUPAC Name1-chloro-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoquinoline
SMILESClc1nc(N2CCN(Cc3cccs3)CC2)cc2ccccc12
InChIInChI=1S/C18H18ClN3S/c19-18-16-6-2-1-4-14(16)12-17(20-18)22-9-7-21(8-10-22)13-15-5-3-11-23-15/h1-6,11-12H,7-10,13H2
InChIKeyMEOUCGSZWQAZAV-UHFFFAOYSA-N
XLogP4.27
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]isoquinoline
CID 133452296
4-chloro-2-cyclopropyl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine
CID 133416457
1-chloro-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]isoquinoline
CID 134017908
2-[1-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476539
N-benzyl-2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]acetamide
CID 134006985
5-[[4-(1-chloroisoquinolin-3-yl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole
CID 133337585
5-chloro-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-1H-pyrazin-2-one
CID 166385574
2-thiophen-3-yl-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinazoline
CID 55377922
5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 133290153
4-(thiophen-2-ylmethyl)thiomorpholine
CID 792399
4-(thiophen-2-ylmethyl)piperazine-1-carbaldehyde
CID 60679812
N-phenyl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridazine-3-carboxamide
CID 133313428

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoquinoline?
The IUPAC name of 1-chloro-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoquinoline (CID 30756568) is 1-chloro-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoquinoline.
What is the SMILES notation for 1-chloro-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoquinoline?
The canonical SMILES for 1-chloro-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoquinoline is Clc1nc(N2CCN(Cc3cccs3)CC2)cc2ccccc12.
What is the InChIKey of 1-chloro-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoquinoline?
The InChIKey is MEOUCGSZWQAZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3S/c19-18-16-6-2-1-4-14(16)12-17(20-18)22-9-7-21(8-10-22)13-15-5-3-11-23-15/h1-6,11-12H,7-10,13H2.
What are the key properties of 1-chloro-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoquinoline?
1-chloro-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoquinoline has a molecular weight of 343.88 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoquinoline is sourced from PubChem (CID 30756568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).