N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide

C25H28FN3O2S2 — CID 18900613

IUPACN-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCCC(Sc1cccc(NC(=O)CC(C)(C)C)c1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C25H28FN3O2S2/c1-5-21(33-19-8-6-7-18(13-19)27-22(30)14-25(2,3)4)23(31)29-24-28-20(15-32-24)16-9-11-17(26)12-10-16/h6-13,15,21H,5,14H2,1-4H3,(H,27,30)(H,28,29,31)
InChIKeyCRKNZGFAJIWMCH-UHFFFAOYSA-N
MW485.65 g/mol
LogP6.83
Rot. Bonds8

About N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide

N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide (PubChem CID 18900613) has the molecular formula C25H28FN3O2S2 and a molecular weight of 485.65 g/mol. Its IUPAC name is N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
PubChem CID18900613
Molecular FormulaC25H28FN3O2S2
Molecular Weight485.65 g/mol
Exact Mass485.16
IUPAC NameN-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCCC(Sc1cccc(NC(=O)CC(C)(C)C)c1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C25H28FN3O2S2/c1-5-21(33-19-8-6-7-18(13-19)27-22(30)14-25(2,3)4)23(31)29-24-28-20(15-32-24)16-9-11-17(26)12-10-16/h6-13,15,21H,5,14H2,1-4H3,(H,27,30)(H,28,29,31)
InChIKeyCRKNZGFAJIWMCH-UHFFFAOYSA-N
XLogP6.83
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18900577
N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18899101
4-fluoro-N-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylphenyl]benzamide
CID 18899822
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18899245
2-[3-(butanoylamino)phenyl]sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide
CID 18899167
N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide
CID 18899137
N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18900625
2,6-dimethoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18900765
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18900252
N-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 19712102
N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18899526
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide
CID 19316009

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide (CID 18900613) is N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide is CCC(Sc1cccc(NC(=O)CC(C)(C)C)c1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The InChIKey is CRKNZGFAJIWMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2S2/c1-5-21(33-19-8-6-7-18(13-19)27-22(30)14-25(2,3)4)23(31)29-24-28-20(15-32-24)16-9-11-17(26)12-10-16/h6-13,15,21H,5,14H2,1-4H3,(H,27,30)(H,28,29,31).
What are the key properties of N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide has a molecular weight of 485.65 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 18900613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).