3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one

C21H19ClN4OS2 — CID 56584620

IUPAC3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one
SMILESO=c1scc(-c2ccccn2)n1CN1CCC(c2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C21H19ClN4OS2/c22-15-4-5-19-17(11-15)24-20(29-19)14-6-9-25(10-7-14)13-26-18(12-28-21(26)27)16-3-1-2-8-23-16/h1-5,8,11-12,14H,6-7,9-10,13H2
InChIKeyMNLTYVFSXJUXGF-UHFFFAOYSA-N
MW443.00 g/mol
LogP5.07
Rot. Bonds4

About 3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one

3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one (PubChem CID 56584620) has the molecular formula C21H19ClN4OS2 and a molecular weight of 443.00 g/mol. Its IUPAC name is 3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one
PubChem CID56584620
Molecular FormulaC21H19ClN4OS2
Molecular Weight443.00 g/mol
Exact Mass442.07
IUPAC Name3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one
SMILESO=c1scc(-c2ccccn2)n1CN1CCC(c2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C21H19ClN4OS2/c22-15-4-5-19-17(11-15)24-20(29-19)14-6-9-25(10-7-14)13-26-18(12-28-21(26)27)16-3-1-2-8-23-16/h1-5,8,11-12,14H,6-7,9-10,13H2
InChIKeyMNLTYVFSXJUXGF-UHFFFAOYSA-N
XLogP5.07
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.00
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one?
The IUPAC name of 3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one (CID 56584620) is 3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one?
The canonical SMILES for 3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one is O=c1scc(-c2ccccn2)n1CN1CCC(c2nc3cc(Cl)ccc3s2)CC1.
What is the InChIKey of 3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one?
The InChIKey is MNLTYVFSXJUXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4OS2/c22-15-4-5-19-17(11-15)24-20(29-19)14-6-9-25(10-7-14)13-26-18(12-28-21(26)27)16-3-1-2-8-23-16/h1-5,8,11-12,14H,6-7,9-10,13H2.
What are the key properties of 3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one?
3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one has a molecular weight of 443.00 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one is sourced from PubChem (CID 56584620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).