2-(3-piperidin-1-ylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde

C16H25N3OS — CID 79396667

IUPAC2-(3-piperidin-1-ylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
SMILESCC(C)c1nc(N2CCC(N3CCCCC3)C2)sc1C=O
InChIInChI=1S/C16H25N3OS/c1-12(2)15-14(11-20)21-16(17-15)19-9-6-13(10-19)18-7-4-3-5-8-18/h11-13H,3-10H2,1-2H3
InChIKeyPHALDHDJVBQYQZ-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.14
Rot. Bonds4

About 2-(3-piperidin-1-ylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde

2-(3-piperidin-1-ylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde (PubChem CID 79396667) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-(3-piperidin-1-ylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(3-piperidin-1-ylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
PubChem CID79396667
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name2-(3-piperidin-1-ylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
SMILESCC(C)c1nc(N2CCC(N3CCCCC3)C2)sc1C=O
InChIInChI=1S/C16H25N3OS/c1-12(2)15-14(11-20)21-16(17-15)19-9-6-13(10-19)18-7-4-3-5-8-18/h11-13H,3-10H2,1-2H3
InChIKeyPHALDHDJVBQYQZ-UHFFFAOYSA-N
XLogP3.14
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methyl-2-(4-methylpiperazin-1-yl)thiazol-5-yl)ethan-1-one
CID 9111631
4-Ethyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 62969689
4-Propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 62969690
4-Cyclopropyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 63917773
4-Propyl-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 65532319
4-Tert-butyl-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 65532320
4-Ethyl-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 65532321
4-Propyl-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 65532324
4-Tert-butyl-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 65532325
4-Ethyl-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 65532326
4-Propan-2-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 79392552
4-Propan-2-yl-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 79392625

Frequently Asked Questions

What is the IUPAC name of 2-(3-piperidin-1-ylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(3-piperidin-1-ylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde (CID 79396667) is 2-(3-piperidin-1-ylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(3-piperidin-1-ylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(3-piperidin-1-ylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde is CC(C)c1nc(N2CCC(N3CCCCC3)C2)sc1C=O.
What is the InChIKey of 2-(3-piperidin-1-ylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The InChIKey is PHALDHDJVBQYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-12(2)15-14(11-20)21-16(17-15)19-9-6-13(10-19)18-7-4-3-5-8-18/h11-13H,3-10H2,1-2H3.
What are the key properties of 2-(3-piperidin-1-ylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
2-(3-piperidin-1-ylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde has a molecular weight of 307.46 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-piperidin-1-ylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 79396667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).