2-[(6S,7S)-6-cyclopentyl-1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-8-oxo-2,5,6,7-tetrahydroazocin-7-yl]acetic acid

C23H25FN2O3S — CID 66587312

IUPAC2-[(6S,7S)-6-cyclopentyl-1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-8-oxo-2,5,6,7-tetrahydroazocin-7-yl]acetic acid
SMILESO=C(O)C[C@H]1C(=O)N(c2nc(-c3ccccc3F)cs2)CC=CC[C@H]1C1CCCC1
InChIInChI=1S/C23H25FN2O3S/c24-19-11-4-3-10-17(19)20-14-30-23(25-20)26-12-6-5-9-16(15-7-1-2-8-15)18(22(26)29)13-21(27)28/h3-6,10-11,14-16,18H,1-2,7-9,12-13H2,(H,27,28)/t16-,18+/m0/s1
InChIKeySSVVYVOLKSRPAZ-FUHWJXTLSA-N
MW428.53 g/mol
LogP5.14
Rot. Bonds5

About 2-[(6S,7S)-6-cyclopentyl-1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-8-oxo-2,5,6,7-tetrahydroazocin-7-yl]acetic acid

2-[(6S,7S)-6-cyclopentyl-1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-8-oxo-2,5,6,7-tetrahydroazocin-7-yl]acetic acid (PubChem CID 66587312) has the molecular formula C23H25FN2O3S and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[(6S,7S)-6-cyclopentyl-1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-8-oxo-2,5,6,7-tetrahydroazocin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S,7S)-6-cyclopentyl-1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-8-oxo-2,5,6,7-tetrahydroazocin-7-yl]acetic acid
PubChem CID66587312
Molecular FormulaC23H25FN2O3S
Molecular Weight428.53 g/mol
Exact Mass428.16
IUPAC Name2-[(6S,7S)-6-cyclopentyl-1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-8-oxo-2,5,6,7-tetrahydroazocin-7-yl]acetic acid
SMILESO=C(O)C[C@H]1C(=O)N(c2nc(-c3ccccc3F)cs2)CC=CC[C@H]1C1CCCC1
InChIInChI=1S/C23H25FN2O3S/c24-19-11-4-3-10-17(19)20-14-30-23(25-20)26-12-6-5-9-16(15-7-1-2-8-15)18(22(26)29)13-21(27)28/h3-6,10-11,14-16,18H,1-2,7-9,12-13H2,(H,27,28)/t16-,18+/m0/s1
InChIKeySSVVYVOLKSRPAZ-FUHWJXTLSA-N
XLogP5.14
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S,7S)-6-cyclopentyl-1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-8-oxo-2,5,6,7-tetrahydroazocin-7-yl]acetic acid?
The IUPAC name of 2-[(6S,7S)-6-cyclopentyl-1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-8-oxo-2,5,6,7-tetrahydroazocin-7-yl]acetic acid (CID 66587312) is 2-[(6S,7S)-6-cyclopentyl-1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-8-oxo-2,5,6,7-tetrahydroazocin-7-yl]acetic acid.
What is the SMILES notation for 2-[(6S,7S)-6-cyclopentyl-1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-8-oxo-2,5,6,7-tetrahydroazocin-7-yl]acetic acid?
The canonical SMILES for 2-[(6S,7S)-6-cyclopentyl-1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-8-oxo-2,5,6,7-tetrahydroazocin-7-yl]acetic acid is O=C(O)C[C@H]1C(=O)N(c2nc(-c3ccccc3F)cs2)CC=CC[C@H]1C1CCCC1.
What is the InChIKey of 2-[(6S,7S)-6-cyclopentyl-1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-8-oxo-2,5,6,7-tetrahydroazocin-7-yl]acetic acid?
The InChIKey is SSVVYVOLKSRPAZ-FUHWJXTLSA-N. The full InChI is InChI=1S/C23H25FN2O3S/c24-19-11-4-3-10-17(19)20-14-30-23(25-20)26-12-6-5-9-16(15-7-1-2-8-15)18(22(26)29)13-21(27)28/h3-6,10-11,14-16,18H,1-2,7-9,12-13H2,(H,27,28)/t16-,18+/m0/s1.
What are the key properties of 2-[(6S,7S)-6-cyclopentyl-1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-8-oxo-2,5,6,7-tetrahydroazocin-7-yl]acetic acid?
2-[(6S,7S)-6-cyclopentyl-1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-8-oxo-2,5,6,7-tetrahydroazocin-7-yl]acetic acid has a molecular weight of 428.53 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S,7S)-6-cyclopentyl-1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-8-oxo-2,5,6,7-tetrahydroazocin-7-yl]acetic acid is sourced from PubChem (CID 66587312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).