(2S)-2-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide

C22H23FN4O2S — CID 41190619

IUPAC(2S)-2-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide
SMILESCC(C)[C@H](Sc1ncc(-c2ccc(F)cc2)n1Cc1ccccc1)C(=O)NC(N)=O
InChIInChI=1S/C22H23FN4O2S/c1-14(2)19(20(28)26-21(24)29)30-22-25-12-18(16-8-10-17(23)11-9-16)27(22)13-15-6-4-3-5-7-15/h3-12,14,19H,13H2,1-2H3,(H3,24,26,28,29)/t19-/m0/s1
InChIKeyPPGDJQRPIKMBJS-IBGZPJMESA-N
MW426.52 g/mol
LogP4.05
Rot. Bonds7

About (2S)-2-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide

(2S)-2-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide (PubChem CID 41190619) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is (2S)-2-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide
PubChem CID41190619
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name(2S)-2-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide
SMILESCC(C)[C@H](Sc1ncc(-c2ccc(F)cc2)n1Cc1ccccc1)C(=O)NC(N)=O
InChIInChI=1S/C22H23FN4O2S/c1-14(2)19(20(28)26-21(24)29)30-22-25-12-18(16-8-10-17(23)11-9-16)27(22)13-15-6-4-3-5-7-15/h3-12,14,19H,13H2,1-2H3,(H3,24,26,28,29)/t19-/m0/s1
InChIKeyPPGDJQRPIKMBJS-IBGZPJMESA-N
XLogP4.05
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 46827176
1-benzyl-5-(4-fluorophenyl)-2-(methoxymethylsulfanyl)imidazole
CID 39952603
N-carbamoyl-3-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 51140589
(2R)-N-carbamoyl-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 7758042
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46810738
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 16542794
N-carbamoyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 42978169
N-carbamoyl-2-(2,4-difluorophenyl)sulfanyl-3-methylbutanamide
CID 47115223
(3S,5R)-3-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-5-methyloxolan-2-one
CID 40720178
(2S)-N-carbamoyl-3-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanamide
CID 7888906
(2R)-N-carbamoyl-3-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanamide
CID 7888908
(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 7170030

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide?
The IUPAC name of (2S)-2-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide (CID 41190619) is (2S)-2-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide?
The canonical SMILES for (2S)-2-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide is CC(C)[C@H](Sc1ncc(-c2ccc(F)cc2)n1Cc1ccccc1)C(=O)NC(N)=O.
What is the InChIKey of (2S)-2-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide?
The InChIKey is PPGDJQRPIKMBJS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-14(2)19(20(28)26-21(24)29)30-22-25-12-18(16-8-10-17(23)11-9-16)27(22)13-15-6-4-3-5-7-15/h3-12,14,19H,13H2,1-2H3,(H3,24,26,28,29)/t19-/m0/s1.
What are the key properties of (2S)-2-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide?
(2S)-2-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide has a molecular weight of 426.52 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide is sourced from PubChem (CID 41190619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).