(5-chlorothiophen-2-yl)-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methanone

C16H18ClN3O2S — CID 53185121

IUPAC(5-chlorothiophen-2-yl)-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc(Cl)s3)CC2)cn1
InChIInChI=1S/C16H18ClN3O2S/c1-22-15-5-2-12(10-18-15)11-19-6-8-20(9-7-19)16(21)13-3-4-14(17)23-13/h2-5,10H,6-9,11H2,1H3
InChIKeyXJAMHBTVFFDOJR-UHFFFAOYSA-N
MW351.86 g/mol
LogP2.76
Rot. Bonds4

About (5-chlorothiophen-2-yl)-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methanone

(5-chlorothiophen-2-yl)-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methanone (PubChem CID 53185121) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methanone
PubChem CID53185121
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name(5-chlorothiophen-2-yl)-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc(Cl)s3)CC2)cn1
InChIInChI=1S/C16H18ClN3O2S/c1-22-15-5-2-12(10-18-15)11-19-6-8-20(9-7-19)16(21)13-3-4-14(17)23-13/h2-5,10H,6-9,11H2,1H3
InChIKeyXJAMHBTVFFDOJR-UHFFFAOYSA-N
XLogP2.76
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methanone (CID 53185121) is (5-chlorothiophen-2-yl)-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methanone is COc1ccc(CN2CCN(C(=O)c3ccc(Cl)s3)CC2)cn1.
What is the InChIKey of (5-chlorothiophen-2-yl)-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methanone?
The InChIKey is XJAMHBTVFFDOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-22-15-5-2-12(10-18-15)11-19-6-8-20(9-7-19)16(21)13-3-4-14(17)23-13/h2-5,10H,6-9,11H2,1H3.
What are the key properties of (5-chlorothiophen-2-yl)-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methanone?
(5-chlorothiophen-2-yl)-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methanone has a molecular weight of 351.86 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 53185121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).