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

C23H22FN3O2S2 — CID 18899101

IUPACN-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCCC(Sc1cccc(NC(=O)C2CC2)c1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C23H22FN3O2S2/c1-2-20(31-18-5-3-4-17(12-18)25-21(28)15-6-7-15)22(29)27-23-26-19(13-30-23)14-8-10-16(24)11-9-14/h3-5,8-13,15,20H,2,6-7H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyKONMAJSYYBBKNU-UHFFFAOYSA-N
MW455.58 g/mol
LogP5.81
Rot. Bonds8

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

N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 18899101) has the molecular formula C23H22FN3O2S2 and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID18899101
Molecular FormulaC23H22FN3O2S2
Molecular Weight455.58 g/mol
Exact Mass455.11
IUPAC NameN-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCCC(Sc1cccc(NC(=O)C2CC2)c1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C23H22FN3O2S2/c1-2-20(31-18-5-3-4-17(12-18)25-21(28)15-6-7-15)22(29)27-23-26-19(13-30-23)14-8-10-16(24)11-9-14/h3-5,8-13,15,20H,2,6-7H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyKONMAJSYYBBKNU-UHFFFAOYSA-N
XLogP5.81
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18899103
N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18900613
4-fluoro-N-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylphenyl]benzamide
CID 18899822
N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18900683
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18899245
6-[[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18895233
N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907743
2,6-dimethoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18900765
2-[3-(butanoylamino)phenyl]sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide
CID 18899167
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide
CID 19316009
N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide
CID 18899137
N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18900755

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]cyclopropanecarboxamide?
The IUPAC name of N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 18899101) is N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide is CCC(Sc1cccc(NC(=O)C2CC2)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]cyclopropanecarboxamide?
The InChIKey is KONMAJSYYBBKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2S2/c1-2-20(31-18-5-3-4-17(12-18)25-21(28)15-6-7-15)22(29)27-23-26-19(13-30-23)14-8-10-16(24)11-9-14/h3-5,8-13,15,20H,2,6-7H2,1H3,(H,25,28)(H,26,27,29).
What are the key properties of N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 455.58 g/mol, XLogP of 5.81, 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]cyclopropanecarboxamide is sourced from PubChem (CID 18899101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).