[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C18H18ClN3O2S — CID 51355652

IUPAC[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESO=C(c1cnc(C#Cc2cccc(Cl)c2)s1)N1CCN(CCO)CC1
InChIInChI=1S/C18H18ClN3O2S/c19-15-3-1-2-14(12-15)4-5-17-20-13-16(25-17)18(24)22-8-6-21(7-9-22)10-11-23/h1-3,12-13,23H,6-11H2
InChIKeyUJHDIAUGDZAPMQ-UHFFFAOYSA-N
MW375.88 g/mol
LogP1.95
Rot. Bonds3

About [2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 51355652) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is [2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID51355652
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Name[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESO=C(c1cnc(C#Cc2cccc(Cl)c2)s1)N1CCN(CCO)CC1
InChIInChI=1S/C18H18ClN3O2S/c19-15-3-1-2-14(12-15)4-5-17-20-13-16(25-17)18(24)22-8-6-21(7-9-22)10-11-23/h1-3,12-13,23H,6-11H2
InChIKeyUJHDIAUGDZAPMQ-UHFFFAOYSA-N
XLogP1.95
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110888415
[2-(furan-2-yl)-1,3-thiazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 71878575
methyl 1-[2-(2-phenylethynyl)-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate
CID 58227478
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 114031253
[4-(2-chloroethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 39161623
3-(3-chlorophenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 43428056
1-benzothiophen-2-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308320
(4,5-dibromothiophen-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43390963
(5-chloropyrazin-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 103817134
1-benzothiophen-2-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336725
2-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63309755
[4-(2-bromoethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 80661118

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 51355652) is [2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is O=C(c1cnc(C#Cc2cccc(Cl)c2)s1)N1CCN(CCO)CC1.
What is the InChIKey of [2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is UJHDIAUGDZAPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c19-15-3-1-2-14(12-15)4-5-17-20-13-16(25-17)18(24)22-8-6-21(7-9-22)10-11-23/h1-3,12-13,23H,6-11H2.
What are the key properties of [2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 375.88 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 51355652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).