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

C21H24N4O3S2 — CID 112830458

IUPAC1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1cccc(S(=O)(=O)NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c1
InChIInChI=1S/C21H24N4O3S2/c1-13-5-4-6-17(11-13)30(27,28)24-20(26)16-7-9-25(10-8-16)19-18-14(2)15(3)29-21(18)23-12-22-19/h4-6,11-12,16H,7-10H2,1-3H3,(H,24,26)
InChIKeyBYSPIPDDSALEET-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.34
Rot. Bonds4

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

1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-methylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 112830458) 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-(3-methylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID112830458
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Name1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1cccc(S(=O)(=O)NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c1
InChIInChI=1S/C21H24N4O3S2/c1-13-5-4-6-17(11-13)30(27,28)24-20(26)16-7-9-25(10-8-16)19-18-14(2)15(3)29-21(18)23-12-22-19/h4-6,11-12,16H,7-10H2,1-3H3,(H,24,26)
InChIKeyBYSPIPDDSALEET-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(cyclopropanecarbonylamino)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 55573149
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone
CID 24981281
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 26448184
N-(4-acetamidophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 30266901
N-benzyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 9268829
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
CID 18274285
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-(1H-pyrrole-2-carbonyl)piperidine-4-carbohydrazide
CID 78813402
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-(2-fluorobenzoyl)piperidine-4-carbohydrazide
CID 30275952
N-(2-amino-2-methylpropyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;hydrochloride
CID 119629198
3-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propanoic acid
CID 119350896
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-hydroxypropyl)piperidine-4-carboxamide
CID 78855921
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)piperidine-4-carboxamide
CID 55661621

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-methylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-methylphenyl)sulfonylpiperidine-4-carboxamide (CID 112830458) is 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-methylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-methylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-methylphenyl)sulfonylpiperidine-4-carboxamide is Cc1cccc(S(=O)(=O)NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c1.
What is the InChIKey of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-methylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is BYSPIPDDSALEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-13-5-4-6-17(11-13)30(27,28)24-20(26)16-7-9-25(10-8-16)19-18-14(2)15(3)29-21(18)23-12-22-19/h4-6,11-12,16H,7-10H2,1-3H3,(H,24,26).
What are the key properties of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-methylphenyl)sulfonylpiperidine-4-carboxamide?
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-methylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 3.34, 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-(3-methylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 112830458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).