1-[5-[[4-(3-methoxypropylsulfonyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]ethanol

C14H25N3O4S2 — CID 119036317

IUPAC1-[5-[[4-(3-methoxypropylsulfonyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]ethanol
SMILESCOCCCS(=O)(=O)N1CCN(Cc2cnc(C(C)O)s2)CC1
InChIInChI=1S/C14H25N3O4S2/c1-12(18)14-15-10-13(22-14)11-16-4-6-17(7-5-16)23(19,20)9-3-8-21-2/h10,12,18H,3-9,11H2,1-2H3
InChIKeyQXBBMLTYMHQMFW-UHFFFAOYSA-N
MW363.51 g/mol
LogP0.68
Rot. Bonds8

About 1-[5-[[4-(3-methoxypropylsulfonyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]ethanol

1-[5-[[4-(3-methoxypropylsulfonyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]ethanol (PubChem CID 119036317) has the molecular formula C14H25N3O4S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-[5-[[4-(3-methoxypropylsulfonyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-[[4-(3-methoxypropylsulfonyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]ethanol
PubChem CID119036317
Molecular FormulaC14H25N3O4S2
Molecular Weight363.51 g/mol
Exact Mass363.13
IUPAC Name1-[5-[[4-(3-methoxypropylsulfonyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]ethanol
SMILESCOCCCS(=O)(=O)N1CCN(Cc2cnc(C(C)O)s2)CC1
InChIInChI=1S/C14H25N3O4S2/c1-12(18)14-15-10-13(22-14)11-16-4-6-17(7-5-16)23(19,20)9-3-8-21-2/h10,12,18H,3-9,11H2,1-2H3
InChIKeyQXBBMLTYMHQMFW-UHFFFAOYSA-N
XLogP0.68
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-(3-methoxypropylsulfonyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]ethanol?
The IUPAC name of 1-[5-[[4-(3-methoxypropylsulfonyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]ethanol (CID 119036317) is 1-[5-[[4-(3-methoxypropylsulfonyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]ethanol.
What is the SMILES notation for 1-[5-[[4-(3-methoxypropylsulfonyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]ethanol?
The canonical SMILES for 1-[5-[[4-(3-methoxypropylsulfonyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]ethanol is COCCCS(=O)(=O)N1CCN(Cc2cnc(C(C)O)s2)CC1.
What is the InChIKey of 1-[5-[[4-(3-methoxypropylsulfonyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]ethanol?
The InChIKey is QXBBMLTYMHQMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4S2/c1-12(18)14-15-10-13(22-14)11-16-4-6-17(7-5-16)23(19,20)9-3-8-21-2/h10,12,18H,3-9,11H2,1-2H3.
What are the key properties of 1-[5-[[4-(3-methoxypropylsulfonyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]ethanol?
1-[5-[[4-(3-methoxypropylsulfonyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]ethanol has a molecular weight of 363.51 g/mol, XLogP of 0.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-(3-methoxypropylsulfonyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]ethanol is sourced from PubChem (CID 119036317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).