3-[[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]sulfonylmethyl]-1,2-oxazole;hydrochloride

C14H25ClN4O3S — CID 120901263

IUPAC3-[[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]sulfonylmethyl]-1,2-oxazole;hydrochloride
SMILESCC1(CN2CCN(S(=O)(=O)Cc3ccon3)CC2)CCNC1.Cl
InChIInChI=1S/C14H24N4O3S.ClH/c1-14(3-4-15-11-14)12-17-5-7-18(8-6-17)22(19,20)10-13-2-9-21-16-13;/h2,9,15H,3-8,10-12H2,1H3;1H
InChIKeyCVZXVBJWYDAYRP-UHFFFAOYSA-N
MW364.90 g/mol
LogP0.54
Rot. Bonds5

About 3-[[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]sulfonylmethyl]-1,2-oxazole;hydrochloride

3-[[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]sulfonylmethyl]-1,2-oxazole;hydrochloride (PubChem CID 120901263) has the molecular formula C14H25ClN4O3S and a molecular weight of 364.90 g/mol. Its IUPAC name is 3-[[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]sulfonylmethyl]-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name3-[[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]sulfonylmethyl]-1,2-oxazole;hydrochloride
PubChem CID120901263
Molecular FormulaC14H25ClN4O3S
Molecular Weight364.90 g/mol
Exact Mass364.13
IUPAC Name3-[[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]sulfonylmethyl]-1,2-oxazole;hydrochloride
SMILESCC1(CN2CCN(S(=O)(=O)Cc3ccon3)CC2)CCNC1.Cl
InChIInChI=1S/C14H24N4O3S.ClH/c1-14(3-4-15-11-14)12-17-5-7-18(8-6-17)22(19,20)10-13-2-9-21-16-13;/h2,9,15H,3-8,10-12H2,1H3;1H
InChIKeyCVZXVBJWYDAYRP-UHFFFAOYSA-N
XLogP0.54
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]sulfonylmethyl]-1,2-oxazole;hydrochloride?
The IUPAC name of 3-[[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]sulfonylmethyl]-1,2-oxazole;hydrochloride (CID 120901263) is 3-[[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]sulfonylmethyl]-1,2-oxazole;hydrochloride.
What is the SMILES notation for 3-[[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]sulfonylmethyl]-1,2-oxazole;hydrochloride?
The canonical SMILES for 3-[[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]sulfonylmethyl]-1,2-oxazole;hydrochloride is CC1(CN2CCN(S(=O)(=O)Cc3ccon3)CC2)CCNC1.Cl.
What is the InChIKey of 3-[[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]sulfonylmethyl]-1,2-oxazole;hydrochloride?
The InChIKey is CVZXVBJWYDAYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3S.ClH/c1-14(3-4-15-11-14)12-17-5-7-18(8-6-17)22(19,20)10-13-2-9-21-16-13;/h2,9,15H,3-8,10-12H2,1H3;1H.
What are the key properties of 3-[[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]sulfonylmethyl]-1,2-oxazole;hydrochloride?
3-[[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]sulfonylmethyl]-1,2-oxazole;hydrochloride has a molecular weight of 364.90 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]sulfonylmethyl]-1,2-oxazole;hydrochloride is sourced from PubChem (CID 120901263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).