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

C22H24BrN5O3S — CID 24979393

IUPACN'-[2-(4-bromophenoxy)acetyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide
SMILESCc1sc2ncnc(N3CCC(C(=O)NNC(=O)COc4ccc(Br)cc4)CC3)c2c1C
InChIInChI=1S/C22H24BrN5O3S/c1-13-14(2)32-22-19(13)20(24-12-25-22)28-9-7-15(8-10-28)21(30)27-26-18(29)11-31-17-5-3-16(23)4-6-17/h3-6,12,15H,7-11H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyYDHGLDNSNCUVSR-UHFFFAOYSA-N
MW518.44 g/mol
LogP3.51
Rot. Bonds5

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

N'-[2-(4-bromophenoxy)acetyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide (PubChem CID 24979393) has the molecular formula C22H24BrN5O3S and a molecular weight of 518.44 g/mol. Its IUPAC name is N'-[2-(4-bromophenoxy)acetyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(4-bromophenoxy)acetyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide
PubChem CID24979393
Molecular FormulaC22H24BrN5O3S
Molecular Weight518.44 g/mol
Exact Mass517.08
IUPAC NameN'-[2-(4-bromophenoxy)acetyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide
SMILESCc1sc2ncnc(N3CCC(C(=O)NNC(=O)COc4ccc(Br)cc4)CC3)c2c1C
InChIInChI=1S/C22H24BrN5O3S/c1-13-14(2)32-22-19(13)20(24-12-25-22)28-9-7-15(8-10-28)21(30)27-26-18(29)11-31-17-5-3-16(23)4-6-17/h3-6,12,15H,7-11H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyYDHGLDNSNCUVSR-UHFFFAOYSA-N
XLogP3.51
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-bromophenoxy)acetyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide?
The IUPAC name of N'-[2-(4-bromophenoxy)acetyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide (CID 24979393) is N'-[2-(4-bromophenoxy)acetyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide.
What is the SMILES notation for N'-[2-(4-bromophenoxy)acetyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide?
The canonical SMILES for N'-[2-(4-bromophenoxy)acetyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide is Cc1sc2ncnc(N3CCC(C(=O)NNC(=O)COc4ccc(Br)cc4)CC3)c2c1C.
What is the InChIKey of N'-[2-(4-bromophenoxy)acetyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide?
The InChIKey is YDHGLDNSNCUVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O3S/c1-13-14(2)32-22-19(13)20(24-12-25-22)28-9-7-15(8-10-28)21(30)27-26-18(29)11-31-17-5-3-16(23)4-6-17/h3-6,12,15H,7-11H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of N'-[2-(4-bromophenoxy)acetyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide?
N'-[2-(4-bromophenoxy)acetyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide has a molecular weight of 518.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromophenoxy)acetyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide is sourced from PubChem (CID 24979393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).