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

C25H32N6O2S — CID 41467756

IUPACN'-[4-(diethylamino)benzoyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide
SMILESCCN(CC)c1ccc(C(=O)NNC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1
InChIInChI=1S/C25H32N6O2S/c1-5-30(6-2)20-9-7-18(8-10-20)23(32)28-29-24(33)19-11-13-31(14-12-19)22-21-16(3)17(4)34-25(21)27-15-26-22/h7-10,15,19H,5-6,11-14H2,1-4H3,(H,28,32)(H,29,33)
InChIKeyTYGFDWIWKCALCA-UHFFFAOYSA-N
MW480.64 g/mol
LogP3.83
Rot. Bonds6

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

N'-[4-(diethylamino)benzoyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide (PubChem CID 41467756) has the molecular formula C25H32N6O2S and a molecular weight of 480.64 g/mol. Its IUPAC name is N'-[4-(diethylamino)benzoyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(diethylamino)benzoyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide
PubChem CID41467756
Molecular FormulaC25H32N6O2S
Molecular Weight480.64 g/mol
Exact Mass480.23
IUPAC NameN'-[4-(diethylamino)benzoyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide
SMILESCCN(CC)c1ccc(C(=O)NNC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1
InChIInChI=1S/C25H32N6O2S/c1-5-30(6-2)20-9-7-18(8-10-20)23(32)28-29-24(33)19-11-13-31(14-12-19)22-21-16(3)17(4)34-25(21)27-15-26-22/h7-10,15,19H,5-6,11-14H2,1-4H3,(H,28,32)(H,29,33)
InChIKeyTYGFDWIWKCALCA-UHFFFAOYSA-N
XLogP3.83
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 53.83
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'-[4-(diethylamino)benzoyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide?
The IUPAC name of N'-[4-(diethylamino)benzoyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide (CID 41467756) is N'-[4-(diethylamino)benzoyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide.
What is the SMILES notation for N'-[4-(diethylamino)benzoyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide?
The canonical SMILES for N'-[4-(diethylamino)benzoyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide is CCN(CC)c1ccc(C(=O)NNC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1.
What is the InChIKey of N'-[4-(diethylamino)benzoyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide?
The InChIKey is TYGFDWIWKCALCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2S/c1-5-30(6-2)20-9-7-18(8-10-20)23(32)28-29-24(33)19-11-13-31(14-12-19)22-21-16(3)17(4)34-25(21)27-15-26-22/h7-10,15,19H,5-6,11-14H2,1-4H3,(H,28,32)(H,29,33).
What are the key properties of N'-[4-(diethylamino)benzoyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide?
N'-[4-(diethylamino)benzoyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide has a molecular weight of 480.64 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(diethylamino)benzoyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide is sourced from PubChem (CID 41467756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).