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

C21H22N4O2S2 — CID 35159611

IUPAC1-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]piperidine-4-carboxamide
SMILESCc1sc2ncnc(Sc3ccccc3C(=O)N3CCC(C(N)=O)CC3)c2c1C
InChIInChI=1S/C21H22N4O2S2/c1-12-13(2)28-19-17(12)20(24-11-23-19)29-16-6-4-3-5-15(16)21(27)25-9-7-14(8-10-25)18(22)26/h3-6,11,14H,7-10H2,1-2H3,(H2,22,26)
InChIKeyLMCFDTIZBMKTEF-UHFFFAOYSA-N
MW426.57 g/mol
LogP3.80
Rot. Bonds4

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

1-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]piperidine-4-carboxamide (PubChem CID 35159611) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 1-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]piperidine-4-carboxamide
PubChem CID35159611
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name1-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]piperidine-4-carboxamide
SMILESCc1sc2ncnc(Sc3ccccc3C(=O)N3CCC(C(N)=O)CC3)c2c1C
InChIInChI=1S/C21H22N4O2S2/c1-12-13(2)28-19-17(12)20(24-11-23-19)29-16-6-4-3-5-15(16)21(27)25-9-7-14(8-10-25)18(22)26/h3-6,11,14H,7-10H2,1-2H3,(H2,22,26)
InChIKeyLMCFDTIZBMKTEF-UHFFFAOYSA-N
XLogP3.80
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]-morpholin-4-ylmethanone
CID 8851589
2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179243
N-[1-(1-adamantyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide
CID 4261085
N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 35825658
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
CID 42966248
(2-acetamido-1,3-thiazol-4-yl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
CID 42985324
(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7887273
[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32971255
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone
CID 798359
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-(2-fluorobenzoyl)piperidine-4-carbohydrazide
CID 30275952
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 112783376
1-[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 75454798

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]piperidine-4-carboxamide (CID 35159611) is 1-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]piperidine-4-carboxamide is Cc1sc2ncnc(Sc3ccccc3C(=O)N3CCC(C(N)=O)CC3)c2c1C.
What is the InChIKey of 1-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]piperidine-4-carboxamide?
The InChIKey is LMCFDTIZBMKTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-12-13(2)28-19-17(12)20(24-11-23-19)29-16-6-4-3-5-15(16)21(27)25-9-7-14(8-10-25)18(22)26/h3-6,11,14H,7-10H2,1-2H3,(H2,22,26).
What are the key properties of 1-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]piperidine-4-carboxamide?
1-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]piperidine-4-carboxamide has a molecular weight of 426.57 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]piperidine-4-carboxamide is sourced from PubChem (CID 35159611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).