N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[1-benzyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide

C25H34FN5O2S — CID 68813320

IUPACN-(3-amino-4-fluorobutyl)-N-[(1R)-1-[1-benzyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
SMILESCOCC(=O)N(CCC(N)CF)[C@@H](c1nc(-c2nccs2)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C25H34FN5O2S/c1-25(2,3)22(31(21(32)17-33-4)12-10-19(27)14-26)23-29-20(24-28-11-13-34-24)16-30(23)15-18-8-6-5-7-9-18/h5-9,11,13,16,19,22H,10,12,14-15,17,27H2,1-4H3/t19?,22-/m0/s1
InChIKeyXIXUMQPZFFQIHN-BPARTEKVSA-N
MW487.65 g/mol
LogP4.30
Rot. Bonds11

About N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[1-benzyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide

N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[1-benzyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide (PubChem CID 68813320) has the molecular formula C25H34FN5O2S and a molecular weight of 487.65 g/mol. Its IUPAC name is N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[1-benzyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-(3-amino-4-fluorobutyl)-N-[(1R)-1-[1-benzyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
PubChem CID68813320
Molecular FormulaC25H34FN5O2S
Molecular Weight487.65 g/mol
Exact Mass487.24
IUPAC NameN-(3-amino-4-fluorobutyl)-N-[(1R)-1-[1-benzyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
SMILESCOCC(=O)N(CCC(N)CF)[C@@H](c1nc(-c2nccs2)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C25H34FN5O2S/c1-25(2,3)22(31(21(32)17-33-4)12-10-19(27)14-26)23-29-20(24-28-11-13-34-24)16-30(23)15-18-8-6-5-7-9-18/h5-9,11,13,16,19,22H,10,12,14-15,17,27H2,1-4H3/t19?,22-/m0/s1
InChIKeyXIXUMQPZFFQIHN-BPARTEKVSA-N
XLogP4.30
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[1-benzyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?
The IUPAC name of N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[1-benzyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide (CID 68813320) is N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[1-benzyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide.
What is the SMILES notation for N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[1-benzyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?
The canonical SMILES for N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[1-benzyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide is COCC(=O)N(CCC(N)CF)[C@@H](c1nc(-c2nccs2)cn1Cc1ccccc1)C(C)(C)C.
What is the InChIKey of N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[1-benzyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?
The InChIKey is XIXUMQPZFFQIHN-BPARTEKVSA-N. The full InChI is InChI=1S/C25H34FN5O2S/c1-25(2,3)22(31(21(32)17-33-4)12-10-19(27)14-26)23-29-20(24-28-11-13-34-24)16-30(23)15-18-8-6-5-7-9-18/h5-9,11,13,16,19,22H,10,12,14-15,17,27H2,1-4H3/t19?,22-/m0/s1.
What are the key properties of N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[1-benzyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?
N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[1-benzyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide has a molecular weight of 487.65 g/mol, XLogP of 4.30, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[1-benzyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide is sourced from PubChem (CID 68813320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).