3-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one

C23H27N3O7S — CID 33046217

IUPAC3-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
SMILESCOc1ccc2c(C)c(CCC(=O)N3CCN(S(=O)(=O)c4c(C)noc4C)CC3)c(=O)oc2c1
InChIInChI=1S/C23H27N3O7S/c1-14-18-6-5-17(31-4)13-20(18)32-23(28)19(14)7-8-21(27)25-9-11-26(12-10-25)34(29,30)22-15(2)24-33-16(22)3/h5-6,13H,7-12H2,1-4H3
InChIKeyIIDYZXNSPVBNMZ-UHFFFAOYSA-N
MW489.55 g/mol
LogP2.18
Rot. Bonds6

About 3-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one

3-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one (PubChem CID 33046217) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is 3-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
PubChem CID33046217
Molecular FormulaC23H27N3O7S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Name3-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
SMILESCOc1ccc2c(C)c(CCC(=O)N3CCN(S(=O)(=O)c4c(C)noc4C)CC3)c(=O)oc2c1
InChIInChI=1S/C23H27N3O7S/c1-14-18-6-5-17(31-4)13-20(18)32-23(28)19(14)7-8-21(27)25-9-11-26(12-10-25)34(29,30)22-15(2)24-33-16(22)3/h5-6,13H,7-12H2,1-4H3
InChIKeyIIDYZXNSPVBNMZ-UHFFFAOYSA-N
XLogP2.18
TPSA123.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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3-[3-(4-cyclopentylpiperazin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 134020798
3-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 46461280
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 4902462
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CID 8639159
ethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate
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CID 51296291
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]butan-1-one
CID 17455988
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 18121547
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 24535149
3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 119635712

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one?
The IUPAC name of 3-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one (CID 33046217) is 3-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one.
What is the SMILES notation for 3-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one?
The canonical SMILES for 3-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one is COc1ccc2c(C)c(CCC(=O)N3CCN(S(=O)(=O)c4c(C)noc4C)CC3)c(=O)oc2c1.
What is the InChIKey of 3-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one?
The InChIKey is IIDYZXNSPVBNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7S/c1-14-18-6-5-17(31-4)13-20(18)32-23(28)19(14)7-8-21(27)25-9-11-26(12-10-25)34(29,30)22-15(2)24-33-16(22)3/h5-6,13H,7-12H2,1-4H3.
What are the key properties of 3-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one?
3-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one has a molecular weight of 489.55 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one is sourced from PubChem (CID 33046217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).