3-propan-2-yl-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one

C22H24N4O4S — CID 35756628

IUPAC3-propan-2-yl-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one
SMILESCC(C)n1c(N2CCN(C(=O)c3cccs3)CC2)nc2cc3c(cc2c1=O)OCCO3
InChIInChI=1S/C22H24N4O4S/c1-14(2)26-20(27)15-12-17-18(30-10-9-29-17)13-16(15)23-22(26)25-7-5-24(6-8-25)21(28)19-4-3-11-31-19/h3-4,11-14H,5-10H2,1-2H3
InChIKeyLVWYKURTQYRHLQ-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.77
Rot. Bonds3

About 3-propan-2-yl-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one

3-propan-2-yl-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one (PubChem CID 35756628) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 3-propan-2-yl-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one.

Molecular Properties

Compound Name3-propan-2-yl-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one
PubChem CID35756628
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name3-propan-2-yl-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one
SMILESCC(C)n1c(N2CCN(C(=O)c3cccs3)CC2)nc2cc3c(cc2c1=O)OCCO3
InChIInChI=1S/C22H24N4O4S/c1-14(2)26-20(27)15-12-17-18(30-10-9-29-17)13-16(15)23-22(26)25-7-5-24(6-8-25)21(28)19-4-3-11-31-19/h3-4,11-14H,5-10H2,1-2H3
InChIKeyLVWYKURTQYRHLQ-UHFFFAOYSA-N
XLogP2.77
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-propan-2-yl-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one with MolForge

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Related Compounds

2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-3-propan-2-yl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one
CID 35756677
3-ethyl-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one
CID 35756594
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
2-[4-(2-phenoxyacetyl)piperazin-1-yl]-3-propyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one
CID 35756725
[4-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 35197509
[4-(2-methyl-6-propan-2-yloxypyrimidin-4-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 42473390
1-ethyl-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoxalin-2-one
CID 46393079
(2R)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanoic acid
CID 28705160
[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 122340190
(4-quinolin-2-ylpiperazin-1-yl)-thiophen-2-ylmethanone
CID 108741624
1-propyl-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoxalin-2-one
CID 53131492
[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 133370657

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one?
The IUPAC name of 3-propan-2-yl-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one (CID 35756628) is 3-propan-2-yl-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one.
What is the SMILES notation for 3-propan-2-yl-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one?
The canonical SMILES for 3-propan-2-yl-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one is CC(C)n1c(N2CCN(C(=O)c3cccs3)CC2)nc2cc3c(cc2c1=O)OCCO3.
What is the InChIKey of 3-propan-2-yl-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one?
The InChIKey is LVWYKURTQYRHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-14(2)26-20(27)15-12-17-18(30-10-9-29-17)13-16(15)23-22(26)25-7-5-24(6-8-25)21(28)19-4-3-11-31-19/h3-4,11-14H,5-10H2,1-2H3.
What are the key properties of 3-propan-2-yl-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one?
3-propan-2-yl-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one has a molecular weight of 440.53 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one is sourced from PubChem (CID 35756628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).