1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-(2-fluorobenzoyl)piperidine-4-carbohydrazide

C21H22FN5O2S — CID 30275952

IUPAC1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-(2-fluorobenzoyl)piperidine-4-carbohydrazide
SMILESCc1sc2ncnc(N3CCC(C(=O)NNC(=O)c4ccccc4F)CC3)c2c1C
InChIInChI=1S/C21H22FN5O2S/c1-12-13(2)30-21-17(12)18(23-11-24-21)27-9-7-14(8-10-27)19(28)25-26-20(29)15-5-3-4-6-16(15)22/h3-6,11,14H,7-10H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyVYOHJBKZAFVLES-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.12
Rot. Bonds3

About 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-(2-fluorobenzoyl)piperidine-4-carbohydrazide

1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-(2-fluorobenzoyl)piperidine-4-carbohydrazide (PubChem CID 30275952) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-(2-fluorobenzoyl)piperidine-4-carbohydrazide.

Molecular Properties

Compound Name1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-(2-fluorobenzoyl)piperidine-4-carbohydrazide
PubChem CID30275952
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-(2-fluorobenzoyl)piperidine-4-carbohydrazide
SMILESCc1sc2ncnc(N3CCC(C(=O)NNC(=O)c4ccccc4F)CC3)c2c1C
InChIInChI=1S/C21H22FN5O2S/c1-12-13(2)30-21-17(12)18(23-11-24-21)27-9-7-14(8-10-27)19(28)25-26-20(29)15-5-3-4-6-16(15)22/h3-6,11,14H,7-10H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyVYOHJBKZAFVLES-UHFFFAOYSA-N
XLogP3.12
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-hydroxyphenyl)piperidine-4-carboxamide
CID 26448184
ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 24981791
N'-[4-(diethylamino)benzoyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide
CID 41467756
N-benzyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 9268829
N-[3-(cyclopropanecarbonylamino)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 55573149
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
CID 18274285
N-(4-acetamidophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 30266901
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-[2-(4-methoxyphenoxy)acetyl]piperidine-4-carbohydrazide
CID 25162448
methyl 3-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-2-hydroxybenzoate
CID 56543060
N'-[2-(4-bromophenoxy)acetyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide
CID 24979393
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methyl-N-phenylpiperidine-4-carboxamide
CID 41466549

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-(2-fluorobenzoyl)piperidine-4-carbohydrazide?
The IUPAC name of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-(2-fluorobenzoyl)piperidine-4-carbohydrazide (CID 30275952) is 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-(2-fluorobenzoyl)piperidine-4-carbohydrazide.
What is the SMILES notation for 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-(2-fluorobenzoyl)piperidine-4-carbohydrazide?
The canonical SMILES for 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-(2-fluorobenzoyl)piperidine-4-carbohydrazide is Cc1sc2ncnc(N3CCC(C(=O)NNC(=O)c4ccccc4F)CC3)c2c1C.
What is the InChIKey of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-(2-fluorobenzoyl)piperidine-4-carbohydrazide?
The InChIKey is VYOHJBKZAFVLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-12-13(2)30-21-17(12)18(23-11-24-21)27-9-7-14(8-10-27)19(28)25-26-20(29)15-5-3-4-6-16(15)22/h3-6,11,14H,7-10H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-(2-fluorobenzoyl)piperidine-4-carbohydrazide?
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-(2-fluorobenzoyl)piperidine-4-carbohydrazide has a molecular weight of 427.51 g/mol, XLogP of 3.12, 3 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'-(2-fluorobenzoyl)piperidine-4-carbohydrazide is sourced from PubChem (CID 30275952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).