[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone

C23H18N2O2S2 — CID 24503507

IUPAC[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone
SMILESO=C(c1cc2sc3ccccc3c2s1)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C23H18N2O2S2/c26-23(20-13-19-21(29-20)15-5-1-4-8-18(15)28-19)25-11-9-14(10-12-25)22-24-16-6-2-3-7-17(16)27-22/h1-8,13-14H,9-12H2
InChIKeyZGLYWWHVEVLDJR-UHFFFAOYSA-N
MW418.54 g/mol
LogP6.28
Rot. Bonds2

About [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone (PubChem CID 24503507) has the molecular formula C23H18N2O2S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone
PubChem CID24503507
Molecular FormulaC23H18N2O2S2
Molecular Weight418.54 g/mol
Exact Mass418.08
IUPAC Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone
SMILESO=C(c1cc2sc3ccccc3c2s1)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C23H18N2O2S2/c26-23(20-13-19-21(29-20)15-5-1-4-8-18(15)28-19)25-11-9-14(10-12-25)22-24-16-6-2-3-7-17(16)27-22/h1-8,13-14H,9-12H2
InChIKeyZGLYWWHVEVLDJR-UHFFFAOYSA-N
XLogP6.28
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 9203907
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone
CID 31187508
[4-(methylamino)piperidin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone
CID 119562691
methyl 5-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]thiophene-2-carboxylate
CID 35186967
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4H-thieno[3,2-c]chromen-2-yl)methanone
CID 55330129
1,3-benzothiazol-6-yl-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone
CID 9450209
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 49192438
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone
CID 31187490
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 51144949
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 46471114
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 51304688
(4-ethylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone
CID 1082719

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone (CID 24503507) is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone is O=C(c1cc2sc3ccccc3c2s1)N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone?
The InChIKey is ZGLYWWHVEVLDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2S2/c26-23(20-13-19-21(29-20)15-5-1-4-8-18(15)28-19)25-11-9-14(10-12-25)22-24-16-6-2-3-7-17(16)27-22/h1-8,13-14H,9-12H2.
What are the key properties of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone?
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone has a molecular weight of 418.54 g/mol, XLogP of 6.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone is sourced from PubChem (CID 24503507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).