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

C20H21ClN4O2S2 — CID 75278376

IUPAC[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-thiophen-2-ylpyrazolidin-3-yl)methanone
SMILESO=C(C1CC(c2cccs2)NN1)N1CCC(Oc2nc3c(Cl)cccc3s2)CC1
InChIInChI=1S/C20H21ClN4O2S2/c21-13-3-1-4-17-18(13)22-20(29-17)27-12-6-8-25(9-7-12)19(26)15-11-14(23-24-15)16-5-2-10-28-16/h1-5,10,12,14-15,23-24H,6-9,11H2
InChIKeyHGXZIAUQYRKCQN-UHFFFAOYSA-N
MW449.00 g/mol
LogP3.99
Rot. Bonds4

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

[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-thiophen-2-ylpyrazolidin-3-yl)methanone (PubChem CID 75278376) has the molecular formula C20H21ClN4O2S2 and a molecular weight of 449.00 g/mol. Its IUPAC name is [4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-thiophen-2-ylpyrazolidin-3-yl)methanone.

Molecular Properties

Compound Name[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-thiophen-2-ylpyrazolidin-3-yl)methanone
PubChem CID75278376
Molecular FormulaC20H21ClN4O2S2
Molecular Weight449.00 g/mol
Exact Mass448.08
IUPAC Name[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-thiophen-2-ylpyrazolidin-3-yl)methanone
SMILESO=C(C1CC(c2cccs2)NN1)N1CCC(Oc2nc3c(Cl)cccc3s2)CC1
InChIInChI=1S/C20H21ClN4O2S2/c21-13-3-1-4-17-18(13)22-20(29-17)27-12-6-8-25(9-7-12)19(26)15-11-14(23-24-15)16-5-2-10-28-16/h1-5,10,12,14-15,23-24H,6-9,11H2
InChIKeyHGXZIAUQYRKCQN-UHFFFAOYSA-N
XLogP3.99
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-thiophen-2-ylpyrazolidin-3-yl)methanone?
The IUPAC name of [4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-thiophen-2-ylpyrazolidin-3-yl)methanone (CID 75278376) is [4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-thiophen-2-ylpyrazolidin-3-yl)methanone.
What is the SMILES notation for [4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-thiophen-2-ylpyrazolidin-3-yl)methanone?
The canonical SMILES for [4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-thiophen-2-ylpyrazolidin-3-yl)methanone is O=C(C1CC(c2cccs2)NN1)N1CCC(Oc2nc3c(Cl)cccc3s2)CC1.
What is the InChIKey of [4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-thiophen-2-ylpyrazolidin-3-yl)methanone?
The InChIKey is HGXZIAUQYRKCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S2/c21-13-3-1-4-17-18(13)22-20(29-17)27-12-6-8-25(9-7-12)19(26)15-11-14(23-24-15)16-5-2-10-28-16/h1-5,10,12,14-15,23-24H,6-9,11H2.
What are the key properties of [4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-thiophen-2-ylpyrazolidin-3-yl)methanone?
[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-thiophen-2-ylpyrazolidin-3-yl)methanone has a molecular weight of 449.00 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-(5-thiophen-2-ylpyrazolidin-3-yl)methanone is sourced from PubChem (CID 75278376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).