[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone

C24H19N3O2S2 — CID 31187508

IUPAC[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(-c2nc3ccccc3s2)s1)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C24H19N3O2S2/c28-24(21-10-9-20(30-21)23-26-17-6-2-4-8-19(17)31-23)27-13-11-15(12-14-27)22-25-16-5-1-3-7-18(16)29-22/h1-10,15H,11-14H2
InChIKeyMMKHOJCHMBVVGZ-UHFFFAOYSA-N
MW445.57 g/mol
LogP6.19
Rot. Bonds3

About [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone

[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone (PubChem CID 31187508) has the molecular formula C24H19N3O2S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone
PubChem CID31187508
Molecular FormulaC24H19N3O2S2
Molecular Weight445.57 g/mol
Exact Mass445.09
IUPAC Name[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(-c2nc3ccccc3s2)s1)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C24H19N3O2S2/c28-24(21-10-9-20(30-21)23-26-17-6-2-4-8-19(17)31-23)27-13-11-15(12-14-27)22-25-16-5-1-3-7-18(16)29-22/h1-10,15H,11-14H2
InChIKeyMMKHOJCHMBVVGZ-UHFFFAOYSA-N
XLogP6.19
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone?
The IUPAC name of [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone (CID 31187508) is [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone is O=C(c1ccc(-c2nc3ccccc3s2)s1)N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone?
The InChIKey is MMKHOJCHMBVVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2S2/c28-24(21-10-9-20(30-21)23-26-17-6-2-4-8-19(17)31-23)27-13-11-15(12-14-27)22-25-16-5-1-3-7-18(16)29-22/h1-10,15H,11-14H2.
What are the key properties of [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone?
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone has a molecular weight of 445.57 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 31187508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).