N-[1-(4-fluorophenyl)cyclopentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C21H28FN3O2S — CID 16674505

IUPACN-[1-(4-fluorophenyl)cyclopentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
SMILESO=C(CCCCC1SCC2NC(=O)NC21)NC1(c2ccc(F)cc2)CCCC1
InChIInChI=1S/C21H28FN3O2S/c22-15-9-7-14(8-10-15)21(11-3-4-12-21)25-18(26)6-2-1-5-17-19-16(13-28-17)23-20(27)24-19/h7-10,16-17,19H,1-6,11-13H2,(H,25,26)(H2,23,24,27)
InChIKeyHQOVSXMDUKMUBF-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.44
Rot. Bonds7

About N-[1-(4-fluorophenyl)cyclopentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[1-(4-fluorophenyl)cyclopentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 16674505) has the molecular formula C21H28FN3O2S and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)cyclopentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)cyclopentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
PubChem CID16674505
Molecular FormulaC21H28FN3O2S
Molecular Weight405.54 g/mol
Exact Mass405.19
IUPAC NameN-[1-(4-fluorophenyl)cyclopentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
SMILESO=C(CCCCC1SCC2NC(=O)NC21)NC1(c2ccc(F)cc2)CCCC1
InChIInChI=1S/C21H28FN3O2S/c22-15-9-7-14(8-10-15)21(11-3-4-12-21)25-18(26)6-2-1-5-17-19-16(13-28-17)23-20(27)24-19/h7-10,16-17,19H,1-6,11-13H2,(H,25,26)(H2,23,24,27)
InChIKeyHQOVSXMDUKMUBF-UHFFFAOYSA-N
XLogP3.44
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-[1-(4-fluorophenyl)cyclopentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The IUPAC name of N-[1-(4-fluorophenyl)cyclopentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 16674505) is N-[1-(4-fluorophenyl)cyclopentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)cyclopentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The canonical SMILES for N-[1-(4-fluorophenyl)cyclopentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is O=C(CCCCC1SCC2NC(=O)NC21)NC1(c2ccc(F)cc2)CCCC1.
What is the InChIKey of N-[1-(4-fluorophenyl)cyclopentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The InChIKey is HQOVSXMDUKMUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2S/c22-15-9-7-14(8-10-15)21(11-3-4-12-21)25-18(26)6-2-1-5-17-19-16(13-28-17)23-20(27)24-19/h7-10,16-17,19H,1-6,11-13H2,(H,25,26)(H2,23,24,27).
What are the key properties of N-[1-(4-fluorophenyl)cyclopentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
N-[1-(4-fluorophenyl)cyclopentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 405.54 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)cyclopentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 16674505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).