6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one

C23H27N3O6S — CID 53121362

IUPAC6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
SMILESCOc1cccc(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C(C)C)CC2)c1
InChIInChI=1S/C23H27N3O6S/c1-16(2)26-20-8-7-19(15-21(20)32-23(26)28)33(29,30)25-11-9-24(10-12-25)22(27)14-17-5-4-6-18(13-17)31-3/h4-8,13,15-16H,9-12,14H2,1-3H3
InChIKeyASMOGMGNLLWPFE-UHFFFAOYSA-N
MW473.55 g/mol
LogP2.26
Rot. Bonds6

About 6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one

6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one (PubChem CID 53121362) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is 6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
PubChem CID53121362
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
SMILESCOc1cccc(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C(C)C)CC2)c1
InChIInChI=1S/C23H27N3O6S/c1-16(2)26-20-8-7-19(15-21(20)32-23(26)28)33(29,30)25-11-9-24(10-12-25)22(27)14-17-5-4-6-18(13-17)31-3/h4-8,13,15-16H,9-12,14H2,1-3H3
InChIKeyASMOGMGNLLWPFE-UHFFFAOYSA-N
XLogP2.26
TPSA102.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 53121225
6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
CID 53121356
6-[4-[2-(3,5-dimethoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one
CID 53121323
6-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-3-propan-2-yl-1,3-benzoxazol-2-one
CID 16673813
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 9369904
6-[4-[3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
CID 71843378
6-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
CID 71843381
3-propan-2-yl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 53121350
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone
CID 110799563
3-propan-2-yl-6-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 71843379
(2S)-2-ethyl-6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067595
N-[4-[2-[4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 53121210

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one (CID 53121362) is 6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one is COc1cccc(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C(C)C)CC2)c1.
What is the InChIKey of 6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one?
The InChIKey is ASMOGMGNLLWPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-16(2)26-20-8-7-19(15-21(20)32-23(26)28)33(29,30)25-11-9-24(10-12-25)22(27)14-17-5-4-6-18(13-17)31-3/h4-8,13,15-16H,9-12,14H2,1-3H3.
What are the key properties of 6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one?
6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one has a molecular weight of 473.55 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one is sourced from PubChem (CID 53121362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).