1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

C23H25N5OS2 — CID 2489283

IUPAC1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
SMILESCCc1ccc2nc(NC(=O)C3CCN(c4ncnc5sc(C)c(C)c45)CC3)sc2c1
InChIInChI=1S/C23H25N5OS2/c1-4-15-5-6-17-18(11-15)31-23(26-17)27-21(29)16-7-9-28(10-8-16)20-19-13(2)14(3)30-22(19)25-12-24-20/h5-6,11-12,16H,4,7-10H2,1-3H3,(H,26,27,29)
InChIKeyBITUEZUWLYVRNU-UHFFFAOYSA-N
MW451.62 g/mol
LogP5.34
Rot. Bonds4

About 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (PubChem CID 2489283) has the molecular formula C23H25N5OS2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
PubChem CID2489283
Molecular FormulaC23H25N5OS2
Molecular Weight451.62 g/mol
Exact Mass451.15
IUPAC Name1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
SMILESCCc1ccc2nc(NC(=O)C3CCN(c4ncnc5sc(C)c(C)c45)CC3)sc2c1
InChIInChI=1S/C23H25N5OS2/c1-4-15-5-6-17-18(11-15)31-23(26-17)27-21(29)16-7-9-28(10-8-16)20-19-13(2)14(3)30-22(19)25-12-24-20/h5-6,11-12,16H,4,7-10H2,1-3H3,(H,26,27,29)
InChIKeyBITUEZUWLYVRNU-UHFFFAOYSA-N
XLogP5.34
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.62
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (CID 2489283) is 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is CCc1ccc2nc(NC(=O)C3CCN(c4ncnc5sc(C)c(C)c45)CC3)sc2c1.
What is the InChIKey of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is BITUEZUWLYVRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS2/c1-4-15-5-6-17-18(11-15)31-23(26-17)27-21(29)16-7-9-28(10-8-16)20-19-13(2)14(3)30-22(19)25-12-24-20/h5-6,11-12,16H,4,7-10H2,1-3H3,(H,26,27,29).
What are the key properties of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 451.62 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 2489283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).