N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide

C22H21FN4O3S2 — CID 42942372

IUPACN-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1F)C(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1
InChIInChI=1S/C22H21FN4O3S2/c1-14(2)20(27-32(29,30)19-6-4-3-5-18(19)23)21(28)26-22-25-13-17(31-22)11-15-7-9-16(12-24)10-8-15/h3-10,13-14,20,27H,11H2,1-2H3,(H,25,26,28)
InChIKeyLCIJQAXKHVAPJH-UHFFFAOYSA-N
MW472.57 g/mol
LogP3.69
Rot. Bonds8

About N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide

N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide (PubChem CID 42942372) has the molecular formula C22H21FN4O3S2 and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
PubChem CID42942372
Molecular FormulaC22H21FN4O3S2
Molecular Weight472.57 g/mol
Exact Mass472.10
IUPAC NameN-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1F)C(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1
InChIInChI=1S/C22H21FN4O3S2/c1-14(2)20(27-32(29,30)19-6-4-3-5-18(19)23)21(28)26-22-25-13-17(31-22)11-15-7-9-16(12-24)10-8-15/h3-10,13-14,20,27H,11H2,1-2H3,(H,25,26,28)
InChIKeyLCIJQAXKHVAPJH-UHFFFAOYSA-N
XLogP3.69
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
The IUPAC name of N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide (CID 42942372) is N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide.
What is the SMILES notation for N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
The canonical SMILES for N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide is CC(C)C(NS(=O)(=O)c1ccccc1F)C(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1.
What is the InChIKey of N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
The InChIKey is LCIJQAXKHVAPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S2/c1-14(2)20(27-32(29,30)19-6-4-3-5-18(19)23)21(28)26-22-25-13-17(31-22)11-15-7-9-16(12-24)10-8-15/h3-10,13-14,20,27H,11H2,1-2H3,(H,25,26,28).
What are the key properties of N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide has a molecular weight of 472.57 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 42942372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).