N-[1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine

C23H27N3O2S — CID 67887697

IUPACN-[1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine
SMILESCC(C1CCN(c2nc3ccccc3s2)CC1)N(C)C1COc2ccccc2O1
InChIInChI=1S/C23H27N3O2S/c1-16(25(2)22-15-27-19-8-4-5-9-20(19)28-22)17-11-13-26(14-12-17)23-24-18-7-3-6-10-21(18)29-23/h3-10,16-17,22H,11-15H2,1-2H3
InChIKeySIWILUMRUSJTKV-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.63
Rot. Bonds4

About N-[1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine

N-[1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine (PubChem CID 67887697) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is N-[1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine.

Molecular Properties

Compound NameN-[1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine
PubChem CID67887697
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC NameN-[1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine
SMILESCC(C1CCN(c2nc3ccccc3s2)CC1)N(C)C1COc2ccccc2O1
InChIInChI=1S/C23H27N3O2S/c1-16(25(2)22-15-27-19-8-4-5-9-20(19)28-22)17-11-13-26(14-12-17)23-24-18-7-3-6-10-21(18)29-23/h3-10,16-17,22H,11-15H2,1-2H3
InChIKeySIWILUMRUSJTKV-UHFFFAOYSA-N
XLogP4.63
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5,6-dichloro-N-methyl-2,3-dihydro-1,4-benzodioxin-2-amine
CID 57273865
1-(1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidin-3-amine
CID 141142598
N-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-methylmorpholine-4-carboxamide
CID 172881655
1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine;dihydrochloride
CID 19749572
1-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]ethanol
CID 133397784
2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole
CID 102960755
1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]methanamine
CID 67883019
4-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]morpholine
CID 171691387
2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole
CID 175245982
1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 62068037
1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)ethanamine
CID 67883118
(3R)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41102791

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine?
The IUPAC name of N-[1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine (CID 67887697) is N-[1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine.
What is the SMILES notation for N-[1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine?
The canonical SMILES for N-[1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine is CC(C1CCN(c2nc3ccccc3s2)CC1)N(C)C1COc2ccccc2O1.
What is the InChIKey of N-[1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine?
The InChIKey is SIWILUMRUSJTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-16(25(2)22-15-27-19-8-4-5-9-20(19)28-22)17-11-13-26(14-12-17)23-24-18-7-3-6-10-21(18)29-23/h3-10,16-17,22H,11-15H2,1-2H3.
What are the key properties of N-[1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine?
N-[1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine has a molecular weight of 409.56 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine is sourced from PubChem (CID 67887697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).