5-(aminomethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one

C15H22N4O4S — CID 164824001

IUPAC5-(aminomethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
SMILESCS(=O)(=O)N1CCN(CCn2c(=O)oc3ccc(CN)cc32)CC1
InChIInChI=1S/C15H22N4O4S/c1-24(21,22)18-7-4-17(5-8-18)6-9-19-13-10-12(11-16)2-3-14(13)23-15(19)20/h2-3,10H,4-9,11,16H2,1H3
InChIKeyWJTOTHPRTOKFRM-UHFFFAOYSA-N
MW354.43 g/mol
LogP-0.37
Rot. Bonds5

About 5-(aminomethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one

5-(aminomethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one (PubChem CID 164824001) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is 5-(aminomethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(aminomethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
PubChem CID164824001
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Name5-(aminomethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
SMILESCS(=O)(=O)N1CCN(CCn2c(=O)oc3ccc(CN)cc32)CC1
InChIInChI=1S/C15H22N4O4S/c1-24(21,22)18-7-4-17(5-8-18)6-9-19-13-10-12(11-16)2-3-14(13)23-15(19)20/h2-3,10H,4-9,11,16H2,1H3
InChIKeyWJTOTHPRTOKFRM-UHFFFAOYSA-N
XLogP-0.37
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-(aminomethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one (CID 164824001) is 5-(aminomethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(aminomethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(aminomethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one is CS(=O)(=O)N1CCN(CCn2c(=O)oc3ccc(CN)cc32)CC1.
What is the InChIKey of 5-(aminomethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one?
The InChIKey is WJTOTHPRTOKFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-24(21,22)18-7-4-17(5-8-18)6-9-19-13-10-12(11-16)2-3-14(13)23-15(19)20/h2-3,10H,4-9,11,16H2,1H3.
What are the key properties of 5-(aminomethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one?
5-(aminomethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one has a molecular weight of 354.43 g/mol, XLogP of -0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 164824001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).