[2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(4-methyl-2,3-dihydrothiadiazole-5-carbonyl)piperazin-1-yl]methanone

C19H22N4O4S — CID 164556713

IUPAC[2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(4-methyl-2,3-dihydrothiadiazole-5-carbonyl)piperazin-1-yl]methanone
SMILESCC1=C(C(=O)N2CCN(C(=O)C3CC3c3ccc4c(c3)OCO4)CC2)SNN1
InChIInChI=1S/C19H22N4O4S/c1-11-17(28-21-20-11)19(25)23-6-4-22(5-7-23)18(24)14-9-13(14)12-2-3-15-16(8-12)27-10-26-15/h2-3,8,13-14,20-21H,4-7,9-10H2,1H3
InChIKeyXOTQRPNJRPOTQB-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.18
Rot. Bonds3

About [2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(4-methyl-2,3-dihydrothiadiazole-5-carbonyl)piperazin-1-yl]methanone

[2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(4-methyl-2,3-dihydrothiadiazole-5-carbonyl)piperazin-1-yl]methanone (PubChem CID 164556713) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(4-methyl-2,3-dihydrothiadiazole-5-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(4-methyl-2,3-dihydrothiadiazole-5-carbonyl)piperazin-1-yl]methanone
PubChem CID164556713
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name[2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(4-methyl-2,3-dihydrothiadiazole-5-carbonyl)piperazin-1-yl]methanone
SMILESCC1=C(C(=O)N2CCN(C(=O)C3CC3c3ccc4c(c3)OCO4)CC2)SNN1
InChIInChI=1S/C19H22N4O4S/c1-11-17(28-21-20-11)19(25)23-6-4-22(5-7-23)18(24)14-9-13(14)12-2-3-15-16(8-12)27-10-26-15/h2-3,8,13-14,20-21H,4-7,9-10H2,1H3
InChIKeyXOTQRPNJRPOTQB-UHFFFAOYSA-N
XLogP1.18
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]methanone
CID 164556783
[2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(5-phenylpyrazolidine-3-carbonyl)piperazin-1-yl]methanone
CID 75355053
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-piperazin-1-ylmethanone
CID 119403427
1-[3-[4-[(1R)-2-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 138391555
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119166419
2-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 120549237
[4-(1-aminoethyl)piperidin-1-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone
CID 119520451
1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 129467345
4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid
CID 82624474
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-carboxybenzoyl)pyrrolidine-3-carboxylic acid
CID 70787723
[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 51896892
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone
CID 120805419

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(4-methyl-2,3-dihydrothiadiazole-5-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(4-methyl-2,3-dihydrothiadiazole-5-carbonyl)piperazin-1-yl]methanone (CID 164556713) is [2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(4-methyl-2,3-dihydrothiadiazole-5-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(4-methyl-2,3-dihydrothiadiazole-5-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(4-methyl-2,3-dihydrothiadiazole-5-carbonyl)piperazin-1-yl]methanone is CC1=C(C(=O)N2CCN(C(=O)C3CC3c3ccc4c(c3)OCO4)CC2)SNN1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(4-methyl-2,3-dihydrothiadiazole-5-carbonyl)piperazin-1-yl]methanone?
The InChIKey is XOTQRPNJRPOTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-11-17(28-21-20-11)19(25)23-6-4-22(5-7-23)18(24)14-9-13(14)12-2-3-15-16(8-12)27-10-26-15/h2-3,8,13-14,20-21H,4-7,9-10H2,1H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(4-methyl-2,3-dihydrothiadiazole-5-carbonyl)piperazin-1-yl]methanone?
[2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(4-methyl-2,3-dihydrothiadiazole-5-carbonyl)piperazin-1-yl]methanone has a molecular weight of 402.48 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(4-methyl-2,3-dihydrothiadiazole-5-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 164556713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).