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

C22H25N5O2S — CID 18204435

IUPAC1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(methylcarbamoyl)phenyl]piperidine-4-carboxamide
SMILESCNC(=O)c1ccc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1
InChIInChI=1S/C22H25N5O2S/c1-13-14(2)30-22-18(13)19(24-12-25-22)27-10-8-16(9-11-27)21(29)26-17-6-4-15(5-7-17)20(28)23-3/h4-7,12,16H,8-11H2,1-3H3,(H,23,28)(H,26,29)
InChIKeyMJBYBOMTBBLEBJ-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.52
Rot. Bonds4

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

1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(methylcarbamoyl)phenyl]piperidine-4-carboxamide (PubChem CID 18204435) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(methylcarbamoyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(methylcarbamoyl)phenyl]piperidine-4-carboxamide
PubChem CID18204435
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(methylcarbamoyl)phenyl]piperidine-4-carboxamide
SMILESCNC(=O)c1ccc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1
InChIInChI=1S/C22H25N5O2S/c1-13-14(2)30-22-18(13)19(24-12-25-22)27-10-8-16(9-11-27)21(29)26-17-6-4-15(5-7-17)20(28)23-3/h4-7,12,16H,8-11H2,1-3H3,(H,23,28)(H,26,29)
InChIKeyMJBYBOMTBBLEBJ-UHFFFAOYSA-N
XLogP3.52
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(methylcarbamoyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(methylcarbamoyl)phenyl]piperidine-4-carboxamide (CID 18204435) is 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(methylcarbamoyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(methylcarbamoyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(methylcarbamoyl)phenyl]piperidine-4-carboxamide is CNC(=O)c1ccc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1.
What is the InChIKey of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(methylcarbamoyl)phenyl]piperidine-4-carboxamide?
The InChIKey is MJBYBOMTBBLEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-13-14(2)30-22-18(13)19(24-12-25-22)27-10-8-16(9-11-27)21(29)26-17-6-4-15(5-7-17)20(28)23-3/h4-7,12,16H,8-11H2,1-3H3,(H,23,28)(H,26,29).
What are the key properties of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(methylcarbamoyl)phenyl]piperidine-4-carboxamide?
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(methylcarbamoyl)phenyl]piperidine-4-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(methylcarbamoyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 18204435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).