2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole

C19H20N2S — CID 9388635

IUPAC2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole
SMILESc1ccc(CN2CCC[C@@H](c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C19H20N2S/c1-2-7-15(8-3-1)13-21-12-6-9-16(14-21)19-20-17-10-4-5-11-18(17)22-19/h1-5,7-8,10-11,16H,6,9,12-14H2/t16-/m1/s1
InChIKeyCDRRPOAGSKPNIW-MRXNPFEDSA-N
MW308.45 g/mol
LogP4.68
Rot. Bonds3

About 2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole

2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole (PubChem CID 9388635) has the molecular formula C19H20N2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole
PubChem CID9388635
Molecular FormulaC19H20N2S
Molecular Weight308.45 g/mol
Exact Mass308.13
IUPAC Name2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole
SMILESc1ccc(CN2CCC[C@@H](c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C19H20N2S/c1-2-7-15(8-3-1)13-21-12-6-9-16(14-21)19-20-17-10-4-5-11-18(17)22-19/h1-5,7-8,10-11,16H,6,9,12-14H2/t16-/m1/s1
InChIKeyCDRRPOAGSKPNIW-MRXNPFEDSA-N
XLogP4.68
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
CID 9388228
4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 51137070
2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
CID 9348819
2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
CID 9348821
2-[(3S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-1,3-benzothiazole
CID 8933015
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylacetamide
CID 9388960
2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
CID 9388179
2-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
CID 9388649
(2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylpropanenitrile
CID 8652238
3-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
CID 17440714
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 8652541
2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole
CID 75615082

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole (CID 9388635) is 2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole is c1ccc(CN2CCC[C@@H](c3nc4ccccc4s3)C2)cc1.
What is the InChIKey of 2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole?
The InChIKey is CDRRPOAGSKPNIW-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20N2S/c1-2-7-15(8-3-1)13-21-12-6-9-16(14-21)19-20-17-10-4-5-11-18(17)22-19/h1-5,7-8,10-11,16H,6,9,12-14H2/t16-/m1/s1.
What are the key properties of 2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole?
2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole has a molecular weight of 308.45 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 9388635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).