3-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole

C20H19N3OS2 — CID 17440714

IUPAC3-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
SMILESc1csc(-c2cc(CN3CCCC(c4nc5ccccc5s4)C3)no2)c1
InChIInChI=1S/C20H19N3OS2/c1-2-7-18-16(6-1)21-20(26-18)14-5-3-9-23(12-14)13-15-11-17(24-22-15)19-8-4-10-25-19/h1-2,4,6-8,10-11,14H,3,5,9,12-13H2
InChIKeyNTMHIMYHBHOQPU-UHFFFAOYSA-N
MW381.53 g/mol
LogP5.39
Rot. Bonds4

About 3-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole

3-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole (PubChem CID 17440714) has the molecular formula C20H19N3OS2 and a molecular weight of 381.53 g/mol. Its IUPAC name is 3-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole.

Molecular Properties

Compound Name3-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
PubChem CID17440714
Molecular FormulaC20H19N3OS2
Molecular Weight381.53 g/mol
Exact Mass381.10
IUPAC Name3-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
SMILESc1csc(-c2cc(CN3CCCC(c4nc5ccccc5s4)C3)no2)c1
InChIInChI=1S/C20H19N3OS2/c1-2-7-18-16(6-1)21-20(26-18)14-5-3-9-23(12-14)13-15-11-17(24-22-15)19-8-4-10-25-19/h1-2,4,6-8,10-11,14H,3,5,9,12-13H2
InChIKeyNTMHIMYHBHOQPU-UHFFFAOYSA-N
XLogP5.39
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.53
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole
CID 9388635
4-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole
CID 9116647
2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
CID 9348821
2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
CID 9348819
1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-amine
CID 55029906
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
CID 9388228
2-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
CID 9388649
5-[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazole
CID 8653357
(2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylpropanenitrile
CID 8652238
1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azetidin-3-ol
CID 63092006
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 41250707
2-[(3S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-1,3-benzothiazole
CID 8933015

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
The IUPAC name of 3-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole (CID 17440714) is 3-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole.
What is the SMILES notation for 3-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
The canonical SMILES for 3-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole is c1csc(-c2cc(CN3CCCC(c4nc5ccccc5s4)C3)no2)c1.
What is the InChIKey of 3-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
The InChIKey is NTMHIMYHBHOQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS2/c1-2-7-18-16(6-1)21-20(26-18)14-5-3-9-23(12-14)13-15-11-17(24-22-15)19-8-4-10-25-19/h1-2,4,6-8,10-11,14H,3,5,9,12-13H2.
What are the key properties of 3-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
3-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole has a molecular weight of 381.53 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole is sourced from PubChem (CID 17440714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).