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

C21H24N4O3S2 — CID 30299339

IUPAC1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(4-methylsulfonylphenyl)piperidine-4-carboxamide
SMILESCc1sc2ncnc(N3CCC(C(=O)Nc4ccc(S(C)(=O)=O)cc4)CC3)c2c1C
InChIInChI=1S/C21H24N4O3S2/c1-13-14(2)29-21-18(13)19(22-12-23-21)25-10-8-15(9-11-25)20(26)24-16-4-6-17(7-5-16)30(3,27)28/h4-7,12,15H,8-11H2,1-3H3,(H,24,26)
InChIKeyAMXMVCLIJFHVDC-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.57
Rot. Bonds4

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

1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(4-methylsulfonylphenyl)piperidine-4-carboxamide (PubChem CID 30299339) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(4-methylsulfonylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(4-methylsulfonylphenyl)piperidine-4-carboxamide
PubChem CID30299339
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Name1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(4-methylsulfonylphenyl)piperidine-4-carboxamide
SMILESCc1sc2ncnc(N3CCC(C(=O)Nc4ccc(S(C)(=O)=O)cc4)CC3)c2c1C
InChIInChI=1S/C21H24N4O3S2/c1-13-14(2)29-21-18(13)19(22-12-23-21)25-10-8-15(9-11-25)20(26)24-16-4-6-17(7-5-16)30(3,27)28/h4-7,12,15H,8-11H2,1-3H3,(H,24,26)
InChIKeyAMXMVCLIJFHVDC-UHFFFAOYSA-N
XLogP3.57
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.57
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-(4-methylsulfonylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(4-methylsulfonylphenyl)piperidine-4-carboxamide (CID 30299339) is 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(4-methylsulfonylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(4-methylsulfonylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(4-methylsulfonylphenyl)piperidine-4-carboxamide is Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(S(C)(=O)=O)cc4)CC3)c2c1C.
What is the InChIKey of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(4-methylsulfonylphenyl)piperidine-4-carboxamide?
The InChIKey is AMXMVCLIJFHVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-13-14(2)29-21-18(13)19(22-12-23-21)25-10-8-15(9-11-25)20(26)24-16-4-6-17(7-5-16)30(3,27)28/h4-7,12,15H,8-11H2,1-3H3,(H,24,26).
What are the key properties of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(4-methylsulfonylphenyl)piperidine-4-carboxamide?
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(4-methylsulfonylphenyl)piperidine-4-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 3.57, 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-(4-methylsulfonylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 30299339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).