5-amino-N-[1-(2,2-difluoroethylimino)-1-(4-hydroxyazepan-1-yl)-3-iminopropan-2-yl]-2-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide

C21H24F4N6O2S — CID 91808719

IUPAC5-amino-N-[1-(2,2-difluoroethylimino)-1-(4-hydroxyazepan-1-yl)-3-iminopropan-2-yl]-2-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILES[H]/N=C/C(NC(=O)c1nc(-c2cc(F)ccc2F)sc1N)/C(=N\CC(F)F)N1CCCC(O)CC1
InChIInChI=1S/C21H24F4N6O2S/c22-11-3-4-14(23)13(8-11)21-30-17(18(27)34-21)20(33)29-15(9-26)19(28-10-16(24)25)31-6-1-2-12(32)5-7-31/h3-4,8-9,12,15-16,26,32H,1-2,5-7,10,27H2,(H,29,33)/b26-9+,28-19+
InChIKeyYKCUWRKFCXWUIE-HXHZTGBCSA-N
MW500.52 g/mol
LogP2.93
Rot. Bonds7

About 5-amino-N-[1-(2,2-difluoroethylimino)-1-(4-hydroxyazepan-1-yl)-3-iminopropan-2-yl]-2-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide

5-amino-N-[1-(2,2-difluoroethylimino)-1-(4-hydroxyazepan-1-yl)-3-iminopropan-2-yl]-2-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 91808719) has the molecular formula C21H24F4N6O2S and a molecular weight of 500.52 g/mol. Its IUPAC name is 5-amino-N-[1-(2,2-difluoroethylimino)-1-(4-hydroxyazepan-1-yl)-3-iminopropan-2-yl]-2-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[1-(2,2-difluoroethylimino)-1-(4-hydroxyazepan-1-yl)-3-iminopropan-2-yl]-2-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID91808719
Molecular FormulaC21H24F4N6O2S
Molecular Weight500.52 g/mol
Exact Mass500.16
IUPAC Name5-amino-N-[1-(2,2-difluoroethylimino)-1-(4-hydroxyazepan-1-yl)-3-iminopropan-2-yl]-2-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILES[H]/N=C/C(NC(=O)c1nc(-c2cc(F)ccc2F)sc1N)/C(=N\CC(F)F)N1CCCC(O)CC1
InChIInChI=1S/C21H24F4N6O2S/c22-11-3-4-14(23)13(8-11)21-30-17(18(27)34-21)20(33)29-15(9-26)19(28-10-16(24)25)31-6-1-2-12(32)5-7-31/h3-4,8-9,12,15-16,26,32H,1-2,5-7,10,27H2,(H,29,33)/b26-9+,28-19+
InChIKeyYKCUWRKFCXWUIE-HXHZTGBCSA-N
XLogP2.93
TPSA127.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-(2,2-difluoroethylimino)-1-(4-hydroxyazepan-1-yl)-3-iminopropan-2-yl]-2-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[1-(2,2-difluoroethylimino)-1-(4-hydroxyazepan-1-yl)-3-iminopropan-2-yl]-2-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 91808719) is 5-amino-N-[1-(2,2-difluoroethylimino)-1-(4-hydroxyazepan-1-yl)-3-iminopropan-2-yl]-2-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[1-(2,2-difluoroethylimino)-1-(4-hydroxyazepan-1-yl)-3-iminopropan-2-yl]-2-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[1-(2,2-difluoroethylimino)-1-(4-hydroxyazepan-1-yl)-3-iminopropan-2-yl]-2-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide is [H]/N=C/C(NC(=O)c1nc(-c2cc(F)ccc2F)sc1N)/C(=N\CC(F)F)N1CCCC(O)CC1.
What is the InChIKey of 5-amino-N-[1-(2,2-difluoroethylimino)-1-(4-hydroxyazepan-1-yl)-3-iminopropan-2-yl]-2-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is YKCUWRKFCXWUIE-HXHZTGBCSA-N. The full InChI is InChI=1S/C21H24F4N6O2S/c22-11-3-4-14(23)13(8-11)21-30-17(18(27)34-21)20(33)29-15(9-26)19(28-10-16(24)25)31-6-1-2-12(32)5-7-31/h3-4,8-9,12,15-16,26,32H,1-2,5-7,10,27H2,(H,29,33)/b26-9+,28-19+.
What are the key properties of 5-amino-N-[1-(2,2-difluoroethylimino)-1-(4-hydroxyazepan-1-yl)-3-iminopropan-2-yl]-2-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[1-(2,2-difluoroethylimino)-1-(4-hydroxyazepan-1-yl)-3-iminopropan-2-yl]-2-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 500.52 g/mol, XLogP of 2.93, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-(2,2-difluoroethylimino)-1-(4-hydroxyazepan-1-yl)-3-iminopropan-2-yl]-2-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 91808719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).