5-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-N,N-dimethyl-1,3-thiazol-2-amine

C19H26N4O2S — CID 45233337

IUPAC5-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-N,N-dimethyl-1,3-thiazol-2-amine
SMILESCN(C)c1ncc(CN2CCCC(Nc3ccc4c(c3)OCCO4)C2)s1
InChIInChI=1S/C19H26N4O2S/c1-22(2)19-20-11-16(26-19)13-23-7-3-4-15(12-23)21-14-5-6-17-18(10-14)25-9-8-24-17/h5-6,10-11,15,21H,3-4,7-9,12-13H2,1-2H3
InChIKeyLGAKYYQQPDOXCQ-UHFFFAOYSA-N
MW374.51 g/mol
LogP3.06
Rot. Bonds5

About 5-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-N,N-dimethyl-1,3-thiazol-2-amine

5-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-N,N-dimethyl-1,3-thiazol-2-amine (PubChem CID 45233337) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 5-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-N,N-dimethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-N,N-dimethyl-1,3-thiazol-2-amine
PubChem CID45233337
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name5-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-N,N-dimethyl-1,3-thiazol-2-amine
SMILESCN(C)c1ncc(CN2CCCC(Nc3ccc4c(c3)OCCO4)C2)s1
InChIInChI=1S/C19H26N4O2S/c1-22(2)19-20-11-16(26-19)13-23-7-3-4-15(12-23)21-14-5-6-17-18(10-14)25-9-8-24-17/h5-6,10-11,15,21H,3-4,7-9,12-13H2,1-2H3
InChIKeyLGAKYYQQPDOXCQ-UHFFFAOYSA-N
XLogP3.06
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-N,N-dimethyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-N,N-dimethyl-1,3-thiazol-2-amine (CID 45233337) is 5-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-N,N-dimethyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-N,N-dimethyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-N,N-dimethyl-1,3-thiazol-2-amine is CN(C)c1ncc(CN2CCCC(Nc3ccc4c(c3)OCCO4)C2)s1.
What is the InChIKey of 5-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-N,N-dimethyl-1,3-thiazol-2-amine?
The InChIKey is LGAKYYQQPDOXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-22(2)19-20-11-16(26-19)13-23-7-3-4-15(12-23)21-14-5-6-17-18(10-14)25-9-8-24-17/h5-6,10-11,15,21H,3-4,7-9,12-13H2,1-2H3.
What are the key properties of 5-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-N,N-dimethyl-1,3-thiazol-2-amine?
5-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-N,N-dimethyl-1,3-thiazol-2-amine has a molecular weight of 374.51 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-N,N-dimethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 45233337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).