[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone

C23H25N3O4S2 — CID 652191

IUPAC[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1)N1CCOCC1
InChIInChI=1S/C23H25N3O4S2/c27-23(25-13-15-30-16-14-25)18-5-7-19(8-6-18)32(28,29)26-11-9-17(10-12-26)22-24-20-3-1-2-4-21(20)31-22/h1-8,17H,9-16H2
InChIKeyUSSVODNFYFNXKG-UHFFFAOYSA-N
MW471.60 g/mol
LogP3.34
Rot. Bonds4

About [4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone

[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone (PubChem CID 652191) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is [4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone
PubChem CID652191
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC Name[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1)N1CCOCC1
InChIInChI=1S/C23H25N3O4S2/c27-23(25-13-15-30-16-14-25)18-5-7-19(8-6-18)32(28,29)26-11-9-17(10-12-26)22-24-20-3-1-2-4-21(20)31-22/h1-8,17H,9-16H2
InChIKeyUSSVODNFYFNXKG-UHFFFAOYSA-N
XLogP3.34
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone (CID 652191) is [4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone is O=C(c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1)N1CCOCC1.
What is the InChIKey of [4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone?
The InChIKey is USSVODNFYFNXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c27-23(25-13-15-30-16-14-25)18-5-7-19(8-6-18)32(28,29)26-11-9-17(10-12-26)22-24-20-3-1-2-4-21(20)31-22/h1-8,17H,9-16H2.
What are the key properties of [4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone?
[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone has a molecular weight of 471.60 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 652191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).