2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole

C19H18N2O2S — CID 75615082

IUPAC2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole
SMILESc1ccc2sc(C3CCN(Cc4ccc5c(c4)OCO5)C3)nc2c1
InChIInChI=1S/C19H18N2O2S/c1-2-4-18-15(3-1)20-19(24-18)14-7-8-21(11-14)10-13-5-6-16-17(9-13)23-12-22-16/h1-6,9,14H,7-8,10-12H2
InChIKeyFTTOOMZQNBACIJ-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.01
Rot. Bonds3

About 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole

2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole (PubChem CID 75615082) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole
PubChem CID75615082
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole
SMILESc1ccc2sc(C3CCN(Cc4ccc5c(c4)OCO5)C3)nc2c1
InChIInChI=1S/C19H18N2O2S/c1-2-4-18-15(3-1)20-19(24-18)14-7-8-21(11-14)10-13-5-6-16-17(9-13)23-12-22-16/h1-6,9,14H,7-8,10-12H2
InChIKeyFTTOOMZQNBACIJ-UHFFFAOYSA-N
XLogP4.01
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 51137070
2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole
CID 9388635
2-[4-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,3-benzothiazole
CID 171380510
2-[(3S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-1,3-benzothiazole
CID 8933015
2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole
CID 3223430
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 17428185
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
CID 9388228
2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
CID 9388179
2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]-1,3-benzothiazole
CID 7436023
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9389340
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine
CID 22115337
2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
CID 9348819

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole (CID 75615082) is 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole is c1ccc2sc(C3CCN(Cc4ccc5c(c4)OCO5)C3)nc2c1.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole?
The InChIKey is FTTOOMZQNBACIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-2-4-18-15(3-1)20-19(24-18)14-7-8-21(11-14)10-13-5-6-16-17(9-13)23-12-22-16/h1-6,9,14H,7-8,10-12H2.
What are the key properties of 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole?
2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole has a molecular weight of 338.43 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 75615082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).