2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one

C24H19N5O2S2 — CID 137049240

IUPAC2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1ccnc(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H19N5O2S2/c30-22-20-17(8-12-32-20)26-21(28-22)18-13-15(5-9-25-18)24(31)29-10-6-14(7-11-29)23-27-16-3-1-2-4-19(16)33-23/h1-5,8-9,12-14H,6-7,10-11H2,(H,26,28,30)
InChIKeyJYJILRIPOMWLCZ-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.68
Rot. Bonds3

About 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137049240) has the molecular formula C24H19N5O2S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137049240
Molecular FormulaC24H19N5O2S2
Molecular Weight473.58 g/mol
Exact Mass473.10
IUPAC Name2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1ccnc(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H19N5O2S2/c30-22-20-17(8-12-32-20)26-21(28-22)18-13-15(5-9-25-18)24(31)29-10-6-14(7-11-29)23-27-16-3-1-2-4-19(16)33-23/h1-5,8-9,12-14H,6-7,10-11H2,(H,26,28,30)
InChIKeyJYJILRIPOMWLCZ-UHFFFAOYSA-N
XLogP4.68
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137049240) is 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=C(c1ccnc(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is JYJILRIPOMWLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2S2/c30-22-20-17(8-12-32-20)26-21(28-22)18-13-15(5-9-25-18)24(31)29-10-6-14(7-11-29)23-27-16-3-1-2-4-19(16)33-23/h1-5,8-9,12-14H,6-7,10-11H2,(H,26,28,30).
What are the key properties of 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 473.58 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137049240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).