[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2,3-dimethylpiperidin-1-yl)methanone

C18H21N3O3S — CID 71818432

IUPAC[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2,3-dimethylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2csc(Nc3ccc4c(c3)OCO4)n2)C1C
InChIInChI=1S/C18H21N3O3S/c1-11-4-3-7-21(12(11)2)17(22)14-9-25-18(20-14)19-13-5-6-15-16(8-13)24-10-23-15/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H,19,20)
InChIKeyOIKKWZUQICZOOT-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.88
Rot. Bonds3

About [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2,3-dimethylpiperidin-1-yl)methanone

[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2,3-dimethylpiperidin-1-yl)methanone (PubChem CID 71818432) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2,3-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2,3-dimethylpiperidin-1-yl)methanone
PubChem CID71818432
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2,3-dimethylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2csc(Nc3ccc4c(c3)OCO4)n2)C1C
InChIInChI=1S/C18H21N3O3S/c1-11-4-3-7-21(12(11)2)17(22)14-9-25-18(20-14)19-13-5-6-15-16(8-13)24-10-23-15/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H,19,20)
InChIKeyOIKKWZUQICZOOT-UHFFFAOYSA-N
XLogP3.88
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 71818573
CID 71818573
[2-(4-Methoxyanilino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 4519833
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 56944680
[2-(1,3-Benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 71818281
(2,3-Dimethylpiperidin-1-yl)-[2-[(6-fluoro-1,3-benzodioxol-5-yl)amino]-5-methyl-1,3-thiazol-4-yl]methanone
CID 71818433
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71818577
[2-(1,3-benzodioxol-5-ylamino)-5-methyl-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71818578
N-1,3-benzodioxol-5-yl-N'-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 2956959
N-Benzo[1,3]dioxol-5-yl-N-[(1,1-dimethyl-propylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205573
N-Cyclopentylcarbamoylmethyl-N-(3,4-dimethoxy-phenyl)-N'-(4-methyl-thiazol-2-yl)-succinamide
CID 3210657
N-(3,4-dimethoxyphenyl)-1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinamine
CID 24818950
N-(3,4-dimethoxyphenyl)-2-[(5-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide
CID 51002931

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2,3-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2,3-dimethylpiperidin-1-yl)methanone (CID 71818432) is [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2,3-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2,3-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2,3-dimethylpiperidin-1-yl)methanone is CC1CCCN(C(=O)c2csc(Nc3ccc4c(c3)OCO4)n2)C1C.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2,3-dimethylpiperidin-1-yl)methanone?
The InChIKey is OIKKWZUQICZOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-11-4-3-7-21(12(11)2)17(22)14-9-25-18(20-14)19-13-5-6-15-16(8-13)24-10-23-15/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H,19,20).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2,3-dimethylpiperidin-1-yl)methanone?
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2,3-dimethylpiperidin-1-yl)methanone has a molecular weight of 359.45 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2,3-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 71818432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).