2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-ol

C13H21ClN2OS — CID 111489646

IUPAC2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-ol
SMILESCCC(CO)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C13H21ClN2OS/c1-2-11(10-17)16-7-5-15(6-8-16)9-12-3-4-13(14)18-12/h3-4,11,17H,2,5-10H2,1H3
InChIKeyKQMBYKRJUKTKEZ-UHFFFAOYSA-N
MW288.84 g/mol
LogP2.29
Rot. Bonds5

About 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-ol

2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-ol (PubChem CID 111489646) has the molecular formula C13H21ClN2OS and a molecular weight of 288.84 g/mol. Its IUPAC name is 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-ol.

Molecular Properties

Compound Name2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-ol
PubChem CID111489646
Molecular FormulaC13H21ClN2OS
Molecular Weight288.84 g/mol
Exact Mass288.11
IUPAC Name2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-ol
SMILESCCC(CO)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C13H21ClN2OS/c1-2-11(10-17)16-7-5-15(6-8-16)9-12-3-4-13(14)18-12/h3-4,11,17H,2,5-10H2,1H3
InChIKeyKQMBYKRJUKTKEZ-UHFFFAOYSA-N
XLogP2.29
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.84
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetamide
CID 47007098
2-bromo-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one
CID 62854509
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-propan-2-ylpropanamide
CID 84986849
2-(aminomethyl)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one
CID 65230256
ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 11748243
4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]benzonitrile
CID 71988686
2-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]butan-1-ol
CID 111489627
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 46700299
2-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]butan-1-ol
CID 111489487
[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methanol
CID 51080740
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide
CID 30962910
(2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]pentan-1-one
CID 103813295

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-ol?
The IUPAC name of 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-ol (CID 111489646) is 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-ol.
What is the SMILES notation for 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-ol?
The canonical SMILES for 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-ol is CCC(CO)N1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-ol?
The InChIKey is KQMBYKRJUKTKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2OS/c1-2-11(10-17)16-7-5-15(6-8-16)9-12-3-4-13(14)18-12/h3-4,11,17H,2,5-10H2,1H3.
What are the key properties of 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-ol?
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-ol has a molecular weight of 288.84 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-ol is sourced from PubChem (CID 111489646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).