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

C21H22ClN5O2S — CID 24979663

IUPACN'-(4-chlorobenzoyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide
SMILESCc1sc2ncnc(N3CCC(C(=O)NNC(=O)c4ccc(Cl)cc4)CC3)c2c1C
InChIInChI=1S/C21H22ClN5O2S/c1-12-13(2)30-21-17(12)18(23-11-24-21)27-9-7-15(8-10-27)20(29)26-25-19(28)14-3-5-16(22)6-4-14/h3-6,11,15H,7-10H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyIBCQXGNYNNTPCV-UHFFFAOYSA-N
MW443.96 g/mol
LogP3.64
Rot. Bonds3

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

N'-(4-chlorobenzoyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide (PubChem CID 24979663) has the molecular formula C21H22ClN5O2S and a molecular weight of 443.96 g/mol. Its IUPAC name is N'-(4-chlorobenzoyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide.

Molecular Properties

Compound NameN'-(4-chlorobenzoyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide
PubChem CID24979663
Molecular FormulaC21H22ClN5O2S
Molecular Weight443.96 g/mol
Exact Mass443.12
IUPAC NameN'-(4-chlorobenzoyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide
SMILESCc1sc2ncnc(N3CCC(C(=O)NNC(=O)c4ccc(Cl)cc4)CC3)c2c1C
InChIInChI=1S/C21H22ClN5O2S/c1-12-13(2)30-21-17(12)18(23-11-24-21)27-9-7-15(8-10-27)20(29)26-25-19(28)14-3-5-16(22)6-4-14/h3-6,11,15H,7-10H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyIBCQXGNYNNTPCV-UHFFFAOYSA-N
XLogP3.64
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of N'-(4-chlorobenzoyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide?
The IUPAC name of N'-(4-chlorobenzoyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide (CID 24979663) is N'-(4-chlorobenzoyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide.
What is the SMILES notation for N'-(4-chlorobenzoyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide?
The canonical SMILES for N'-(4-chlorobenzoyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide is Cc1sc2ncnc(N3CCC(C(=O)NNC(=O)c4ccc(Cl)cc4)CC3)c2c1C.
What is the InChIKey of N'-(4-chlorobenzoyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide?
The InChIKey is IBCQXGNYNNTPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2S/c1-12-13(2)30-21-17(12)18(23-11-24-21)27-9-7-15(8-10-27)20(29)26-25-19(28)14-3-5-16(22)6-4-14/h3-6,11,15H,7-10H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of N'-(4-chlorobenzoyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide?
N'-(4-chlorobenzoyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide has a molecular weight of 443.96 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chlorobenzoyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide is sourced from PubChem (CID 24979663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).