[5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C24H25N3O3S — CID 20947651

IUPAC[5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(N4CCOc5ccccc54)s3)CC2)cc1
InChIInChI=1S/C24H25N3O3S/c1-29-19-8-6-18(7-9-19)25-12-14-26(15-13-25)24(28)22-10-11-23(31-22)27-16-17-30-21-5-3-2-4-20(21)27/h2-11H,12-17H2,1H3
InChIKeyXHBLLVPVIGVGPA-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.25
Rot. Bonds4

About [5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 20947651) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is [5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID20947651
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name[5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(N4CCOc5ccccc54)s3)CC2)cc1
InChIInChI=1S/C24H25N3O3S/c1-29-19-8-6-18(7-9-19)25-12-14-26(15-13-25)24(28)22-10-11-23(31-22)27-16-17-30-21-5-3-2-4-20(21)27/h2-11H,12-17H2,1H3
InChIKeyXHBLLVPVIGVGPA-UHFFFAOYSA-N
XLogP4.25
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

15-(4-methoxyphenyl)-2,5,12,18-tetraoxa-15-azatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene
CID 101382430
1-[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-3-phenylurea
CID 78849231
[5-(2-fluorophenyl)thiophen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55605013
1-[5-[4-(4-methoxyphenyl)piperazin-1-yl]thiophen-2-yl]ethanone
CID 1481764
5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)thiophene-2-carboxamide
CID 20947629
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CID 3147861
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[4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 139014614
(5-bromobenzo[g][1]benzothiol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 166137418
[4-(4-methoxyphenyl)piperazin-1-yl]-phenothiazin-10-ylmethanone
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Frequently Asked Questions

What is the IUPAC name of [5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 20947651) is [5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3ccc(N4CCOc5ccccc54)s3)CC2)cc1.
What is the InChIKey of [5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is XHBLLVPVIGVGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-29-19-8-6-18(7-9-19)25-12-14-26(15-13-25)24(28)22-10-11-23(31-22)27-16-17-30-21-5-3-2-4-20(21)27/h2-11H,12-17H2,1H3.
What are the key properties of [5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 435.55 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 20947651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).