N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide

C20H25F2N3O2S — CID 78894921

IUPACN-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide
SMILESCC(C)CC(=O)NC(C(=O)Nc1ncc(Cc2ccc(F)c(F)c2)s1)C(C)C
InChIInChI=1S/C20H25F2N3O2S/c1-11(2)7-17(26)24-18(12(3)4)19(27)25-20-23-10-14(28-20)8-13-5-6-15(21)16(22)9-13/h5-6,9-12,18H,7-8H2,1-4H3,(H,24,26)(H,23,25,27)
InChIKeyQFXYEZULYAKSBP-UHFFFAOYSA-N
MW409.50 g/mol
LogP4.14
Rot. Bonds8

About N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide

N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide (PubChem CID 78894921) has the molecular formula C20H25F2N3O2S and a molecular weight of 409.50 g/mol. Its IUPAC name is N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide.

Molecular Properties

Compound NameN-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide
PubChem CID78894921
Molecular FormulaC20H25F2N3O2S
Molecular Weight409.50 g/mol
Exact Mass409.16
IUPAC NameN-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide
SMILESCC(C)CC(=O)NC(C(=O)Nc1ncc(Cc2ccc(F)c(F)c2)s1)C(C)C
InChIInChI=1S/C20H25F2N3O2S/c1-11(2)7-17(26)24-18(12(3)4)19(27)25-20-23-10-14(28-20)8-13-5-6-15(21)16(22)9-13/h5-6,9-12,18H,7-8H2,1-4H3,(H,24,26)(H,23,25,27)
InChIKeyQFXYEZULYAKSBP-UHFFFAOYSA-N
XLogP4.14
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-pyridin-2-ylbutanamide
CID 100728513
(2R)-2-acetamido-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide
CID 25497837
4-amino-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methoxybutanamide
CID 120587826
4-tert-butyl-N-[1-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 42918792
2-acetamido-3-methyl-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide
CID 45479114
3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122074628
2-chloro-N-[1-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55384705
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 78904796
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)propanamide
CID 57414509
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 86920219
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-methylphenyl)propanamide
CID 88589486
N-[(2S)-1-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 30006621

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide?
The IUPAC name of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide (CID 78894921) is N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide.
What is the SMILES notation for N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide?
The canonical SMILES for N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide is CC(C)CC(=O)NC(C(=O)Nc1ncc(Cc2ccc(F)c(F)c2)s1)C(C)C.
What is the InChIKey of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide?
The InChIKey is QFXYEZULYAKSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O2S/c1-11(2)7-17(26)24-18(12(3)4)19(27)25-20-23-10-14(28-20)8-13-5-6-15(21)16(22)9-13/h5-6,9-12,18H,7-8H2,1-4H3,(H,24,26)(H,23,25,27).
What are the key properties of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide?
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide has a molecular weight of 409.50 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide is sourced from PubChem (CID 78894921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).