(2S)-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-pyridin-2-ylbutanamide

C20H19F2N3OS — CID 100728513

IUPAC(2S)-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-pyridin-2-ylbutanamide
SMILESCC(C)[C@H](C(=O)Nc1ncc(Cc2ccc(F)c(F)c2)s1)c1ccccn1
InChIInChI=1S/C20H19F2N3OS/c1-12(2)18(17-5-3-4-8-23-17)19(26)25-20-24-11-14(27-20)9-13-6-7-15(21)16(22)10-13/h3-8,10-12,18H,9H2,1-2H3,(H,24,25,26)/t18-/m0/s1
InChIKeyVFEDEPNALGAISL-SFHVURJKSA-N
MW387.46 g/mol
LogP4.79
Rot. Bonds6

About (2S)-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-pyridin-2-ylbutanamide

(2S)-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-pyridin-2-ylbutanamide (PubChem CID 100728513) has the molecular formula C20H19F2N3OS and a molecular weight of 387.46 g/mol. Its IUPAC name is (2S)-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-pyridin-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-pyridin-2-ylbutanamide
PubChem CID100728513
Molecular FormulaC20H19F2N3OS
Molecular Weight387.46 g/mol
Exact Mass387.12
IUPAC Name(2S)-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-pyridin-2-ylbutanamide
SMILESCC(C)[C@H](C(=O)Nc1ncc(Cc2ccc(F)c(F)c2)s1)c1ccccn1
InChIInChI=1S/C20H19F2N3OS/c1-12(2)18(17-5-3-4-8-23-17)19(26)25-20-24-11-14(27-20)9-13-6-7-15(21)16(22)10-13/h3-8,10-12,18H,9H2,1-2H3,(H,24,25,26)/t18-/m0/s1
InChIKeyVFEDEPNALGAISL-SFHVURJKSA-N
XLogP4.79
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 78894921
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 86920219
4-amino-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methoxybutanamide
CID 120587826
3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122074628
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-methylphenyl)propanamide
CID 88589486
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 78904796
(2S)-2-amino-N-(5-benzyl-1,3-thiazol-2-yl)-3-methylbutanamide
CID 119270246
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 18286726
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 6488306
2-methyl-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 4212019
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)propanamide
CID 57414509
2-chloro-N-[(2S)-1-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 24575713

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-pyridin-2-ylbutanamide?
The IUPAC name of (2S)-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-pyridin-2-ylbutanamide (CID 100728513) is (2S)-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-pyridin-2-ylbutanamide.
What is the SMILES notation for (2S)-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-pyridin-2-ylbutanamide?
The canonical SMILES for (2S)-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-pyridin-2-ylbutanamide is CC(C)[C@H](C(=O)Nc1ncc(Cc2ccc(F)c(F)c2)s1)c1ccccn1.
What is the InChIKey of (2S)-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-pyridin-2-ylbutanamide?
The InChIKey is VFEDEPNALGAISL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19F2N3OS/c1-12(2)18(17-5-3-4-8-23-17)19(26)25-20-24-11-14(27-20)9-13-6-7-15(21)16(22)10-13/h3-8,10-12,18H,9H2,1-2H3,(H,24,25,26)/t18-/m0/s1.
What are the key properties of (2S)-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-pyridin-2-ylbutanamide?
(2S)-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-pyridin-2-ylbutanamide has a molecular weight of 387.46 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-pyridin-2-ylbutanamide is sourced from PubChem (CID 100728513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).