4-[[6-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]morpholine

C20H22N4O3S2 — CID 2998835

IUPAC4-[[6-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]morpholine
SMILESO=S(=O)(c1ccc(N2CCCC2c2nc3ccccc3s2)nc1)N1CCOCC1
InChIInChI=1S/C20H22N4O3S2/c25-29(26,23-10-12-27-13-11-23)15-7-8-19(21-14-15)24-9-3-5-17(24)20-22-16-4-1-2-6-18(16)28-20/h1-2,4,6-8,14,17H,3,5,9-13H2
InChIKeyOKLONPBVLNFSES-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.05
Rot. Bonds4

About 4-[[6-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]morpholine

4-[[6-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]morpholine (PubChem CID 2998835) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 4-[[6-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]morpholine.

Molecular Properties

Compound Name4-[[6-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]morpholine
PubChem CID2998835
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name4-[[6-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]morpholine
SMILESO=S(=O)(c1ccc(N2CCCC2c2nc3ccccc3s2)nc1)N1CCOCC1
InChIInChI=1S/C20H22N4O3S2/c25-29(26,23-10-12-27-13-11-23)15-7-8-19(21-14-15)24-9-3-5-17(24)20-22-16-4-1-2-6-18(16)28-20/h1-2,4,6-8,14,17H,3,5,9-13H2
InChIKeyOKLONPBVLNFSES-UHFFFAOYSA-N
XLogP3.05
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]morpholine?
The IUPAC name of 4-[[6-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]morpholine (CID 2998835) is 4-[[6-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]morpholine.
What is the SMILES notation for 4-[[6-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]morpholine?
The canonical SMILES for 4-[[6-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]morpholine is O=S(=O)(c1ccc(N2CCCC2c2nc3ccccc3s2)nc1)N1CCOCC1.
What is the InChIKey of 4-[[6-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]morpholine?
The InChIKey is OKLONPBVLNFSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c25-29(26,23-10-12-27-13-11-23)15-7-8-19(21-14-15)24-9-3-5-17(24)20-22-16-4-1-2-6-18(16)28-20/h1-2,4,6-8,14,17H,3,5,9-13H2.
What are the key properties of 4-[[6-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]morpholine?
4-[[6-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]morpholine has a molecular weight of 430.56 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]morpholine is sourced from PubChem (CID 2998835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).