US12331044, Example 7

C23H22FN5O2S2 — CID 155925258

IUPACN-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-oxo-7-(1,3-thiazol-2-yl)heptyl]-1,3-thiazole-5-carboxamide
SMILESC1=CC(=CC=C1C2=CN=C(N2)[C@H](CCCCCC(=O)C3=NC=CS3)NC(=O)C4=CN=CS4)F
InChIInChI=1S/C23H22FN5O2S2/c24-16-8-6-15(7-9-16)18-12-27-21(28-18)17(29-22(31)20-13-25-14-33-20)4-2-1-3-5-19(30)23-26-10-11-32-23/h6-14,17H,1-5H2,(H,27,28)(H,29,31)/t17-/m0/s1
InChIKeyXUAMASKDNXGLSO-KRWDZBQOSA-N
MW483.60 g/mol
LogP4.30
Rot. Bonds11

About US12331044, Example 7

US12331044, Example 7 (PubChem CID 155925258) has the molecular formula C23H22FN5O2S2 and a molecular weight of 483.60 g/mol. Its IUPAC name is N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-oxo-7-(1,3-thiazol-2-yl)heptyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameUS12331044, Example 7
PubChem CID155925258
Molecular FormulaC23H22FN5O2S2
Molecular Weight483.60 g/mol
Exact Mass483.12
IUPAC NameN-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-oxo-7-(1,3-thiazol-2-yl)heptyl]-1,3-thiazole-5-carboxamide
SMILESC1=CC(=CC=C1C2=CN=C(N2)[C@H](CCCCCC(=O)C3=NC=CS3)NC(=O)C4=CN=CS4)F
InChIInChI=1S/C23H22FN5O2S2/c24-16-8-6-15(7-9-16)18-12-27-21(28-18)17(29-22(31)20-13-25-14-33-20)4-2-1-3-5-19(30)23-26-10-11-32-23/h6-14,17H,1-5H2,(H,27,28)(H,29,31)/t17-/m0/s1
InChIKeyXUAMASKDNXGLSO-KRWDZBQOSA-N
XLogP4.30
TPSA157.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity652

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Imidazo[2,1-b]thiazole-5-carboxamide,6-methyl-N-[(3R)-1-[[2-methyl-5-(3-methylphenyl)-4-thiazolyl]carbonyl]-3-piperidinyl]-
CID 24808511
(S)-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)thiazole-5-carboxamide
CID 44590158
N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 69382972
N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 74221664
N-[(1S)-1-[5-(1H-indol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 74221665
N-[(1S)-7-(methylamino)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 74221752
N-[(1S)-7-(methylamino)-7-oxo-1-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 74221754
N-[(1S)-7-(methylamino)-7-oxo-1-[5-[3-(trifluoromethyl)isoquinolin-7-yl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 74221848
N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1,3-thiazol-4-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 74222110
US12331044, Example 6
CID 155925141
N-[(1S)-5-[(2-ethylsulfanylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
CID 162674495
5-N-[(1R)-1-phenylethyl]-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide
CID 42601279

Frequently Asked Questions

What is the IUPAC name of US12331044, Example 7?
The IUPAC name of US12331044, Example 7 (CID 155925258) is N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-oxo-7-(1,3-thiazol-2-yl)heptyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for US12331044, Example 7?
The canonical SMILES for US12331044, Example 7 is C1=CC(=CC=C1C2=CN=C(N2)[C@H](CCCCCC(=O)C3=NC=CS3)NC(=O)C4=CN=CS4)F.
What is the InChIKey of US12331044, Example 7?
The InChIKey is XUAMASKDNXGLSO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22FN5O2S2/c24-16-8-6-15(7-9-16)18-12-27-21(28-18)17(29-22(31)20-13-25-14-33-20)4-2-1-3-5-19(30)23-26-10-11-32-23/h6-14,17H,1-5H2,(H,27,28)(H,29,31)/t17-/m0/s1.
What are the key properties of US12331044, Example 7?
US12331044, Example 7 has a molecular weight of 483.60 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for US12331044, Example 7 is sourced from PubChem (CID 155925258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).