1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone

C14H17N3O4S — CID 90624533

IUPAC1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1
InChIInChI=1S/C14H17N3O4S/c1-11(18)16-6-8-17(9-7-16)22(19,20)10-13-12-4-2-3-5-14(12)21-15-13/h2-5H,6-10H2,1H3
InChIKeyGTCSAAPIUOJLTC-UHFFFAOYSA-N
MW323.37 g/mol
LogP0.82
Rot. Bonds3

About 1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone

1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone (PubChem CID 90624533) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is 1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone
PubChem CID90624533
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1
InChIInChI=1S/C14H17N3O4S/c1-11(18)16-6-8-17(9-7-16)22(19,20)10-13-12-4-2-3-5-14(12)21-15-13/h2-5H,6-10H2,1H3
InChIKeyGTCSAAPIUOJLTC-UHFFFAOYSA-N
XLogP0.82
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
CID 99822723
3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole
CID 90624413
methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate
CID 90624414
3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624410
2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 99819838
[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
CID 91629604
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624418
3-[[4-(3-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole
CID 90624423
1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120875021
(3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 120874490
N-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]pyrimidin-4-amine
CID 126887251
[(2S,4S)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)-4-fluoropyrrolidin-2-yl]methanol
CID 154737367

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone (CID 90624533) is 1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1.
What is the InChIKey of 1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone?
The InChIKey is GTCSAAPIUOJLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-11(18)16-6-8-17(9-7-16)22(19,20)10-13-12-4-2-3-5-14(12)21-15-13/h2-5H,6-10H2,1H3.
What are the key properties of 1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone?
1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone has a molecular weight of 323.37 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 90624533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).