[2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone

C21H28N4OS — CID 46157835

IUPAC[2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(N2CCN(Cc3nc(C(=O)N4CCCC4)cs3)CC2)cc1C
InChIInChI=1S/C21H28N4OS/c1-16-5-6-18(13-17(16)2)24-11-9-23(10-12-24)14-20-22-19(15-27-20)21(26)25-7-3-4-8-25/h5-6,13,15H,3-4,7-12,14H2,1-2H3
InChIKeyRVYXRBNNHLRUJQ-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.32
Rot. Bonds4

About [2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone

[2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 46157835) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is [2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID46157835
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name[2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(N2CCN(Cc3nc(C(=O)N4CCCC4)cs3)CC2)cc1C
InChIInChI=1S/C21H28N4OS/c1-16-5-6-18(13-17(16)2)24-11-9-23(10-12-24)14-20-22-19(15-27-20)21(26)25-7-3-4-8-25/h5-6,13,15H,3-4,7-12,14H2,1-2H3
InChIKeyRVYXRBNNHLRUJQ-UHFFFAOYSA-N
XLogP3.32
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone (CID 46157835) is [2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(N2CCN(Cc3nc(C(=O)N4CCCC4)cs3)CC2)cc1C.
What is the InChIKey of [2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is RVYXRBNNHLRUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-16-5-6-18(13-17(16)2)24-11-9-23(10-12-24)14-20-22-19(15-27-20)21(26)25-7-3-4-8-25/h5-6,13,15H,3-4,7-12,14H2,1-2H3.
What are the key properties of [2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone?
[2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 384.55 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 46157835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).