1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

C18H22N4O3S2 — CID 45168246

IUPAC1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)N2CCCC(Nc3ccc4c(c3)OCCO4)C2)s1
InChIInChI=1S/C18H22N4O3S2/c1-12-20-21-18(27-12)26-11-17(23)22-6-2-3-14(10-22)19-13-4-5-15-16(9-13)25-8-7-24-15/h4-5,9,14,19H,2-3,6-8,10-11H2,1H3
InChIKeyPREOAACBLPFIPT-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.81
Rot. Bonds5

About 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (PubChem CID 45168246) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
PubChem CID45168246
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC Name1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)N2CCCC(Nc3ccc4c(c3)OCCO4)C2)s1
InChIInChI=1S/C18H22N4O3S2/c1-12-20-21-18(27-12)26-11-17(23)22-6-2-3-14(10-22)19-13-4-5-15-16(9-13)25-8-7-24-15/h4-5,9,14,19H,2-3,6-8,10-11H2,1H3
InChIKeyPREOAACBLPFIPT-UHFFFAOYSA-N
XLogP2.81
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone
CID 95714486
3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one
CID 42521512
[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 42526180
1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 45193328
1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 42517146
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(2-phenylethyl)piperidin-1-yl]ethanone
CID 45216750
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 24571842
(5-chloro-3-methyl-1H-indol-2-yl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 25276857
(5-chloro-2-fluorophenyl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 42198210
(E)-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 42522859
1-[(3S)-3-anilinopiperidin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 97082734
[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126439598

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (CID 45168246) is 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is Cc1nnc(SCC(=O)N2CCCC(Nc3ccc4c(c3)OCCO4)C2)s1.
What is the InChIKey of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is PREOAACBLPFIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c1-12-20-21-18(27-12)26-11-17(23)22-6-2-3-14(10-22)19-13-4-5-15-16(9-13)25-8-7-24-15/h4-5,9,14,19H,2-3,6-8,10-11H2,1H3.
What are the key properties of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 406.53 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 45168246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).