4-[5-oxo-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C21H31N5O2S — CID 163088247

IUPAC4-[5-oxo-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1NC2CSC(CCCCC(=O)N3CCN(CCc4ccncc4)CC3)C2N1
InChIInChI=1S/C21H31N5O2S/c27-19(4-2-1-3-18-20-17(15-29-18)23-21(28)24-20)26-13-11-25(12-14-26)10-7-16-5-8-22-9-6-16/h5-6,8-9,17-18,20H,1-4,7,10-15H2,(H2,23,24,28)
InChIKeyZAMCTNDEWQPNKS-UHFFFAOYSA-N
MW417.58 g/mol
LogP1.49
Rot. Bonds8

About 4-[5-oxo-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

4-[5-oxo-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 163088247) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is 4-[5-oxo-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name4-[5-oxo-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID163088247
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC Name4-[5-oxo-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1NC2CSC(CCCCC(=O)N3CCN(CCc4ccncc4)CC3)C2N1
InChIInChI=1S/C21H31N5O2S/c27-19(4-2-1-3-18-20-17(15-29-18)23-21(28)24-20)26-13-11-25(12-14-26)10-7-16-5-8-22-9-6-16/h5-6,8-9,17-18,20H,1-4,7,10-15H2,(H2,23,24,28)
InChIKeyZAMCTNDEWQPNKS-UHFFFAOYSA-N
XLogP1.49
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-oxo-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 4-[5-oxo-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 163088247) is 4-[5-oxo-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 4-[5-oxo-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 4-[5-oxo-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is O=C1NC2CSC(CCCCC(=O)N3CCN(CCc4ccncc4)CC3)C2N1.
What is the InChIKey of 4-[5-oxo-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is ZAMCTNDEWQPNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S/c27-19(4-2-1-3-18-20-17(15-29-18)23-21(28)24-20)26-13-11-25(12-14-26)10-7-16-5-8-22-9-6-16/h5-6,8-9,17-18,20H,1-4,7,10-15H2,(H2,23,24,28).
What are the key properties of 4-[5-oxo-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
4-[5-oxo-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 417.58 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-oxo-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 163088247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).