N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide

C27H24FN3O4S2 — CID 18899711

IUPACN-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
SMILESCOc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)c4ccccc4F)c3)n2)cc1OC
InChIInChI=1S/C27H24FN3O4S2/c1-16(37-19-8-6-7-18(14-19)29-26(33)20-9-4-5-10-21(20)28)25(32)31-27-30-22(15-36-27)17-11-12-23(34-2)24(13-17)35-3/h4-16H,1-3H3,(H,29,33)(H,30,31,32)
InChIKeyXOJVURWLMNDYFD-UHFFFAOYSA-N
MW537.64 g/mol
LogP6.34
Rot. Bonds9

About N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide

N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide (PubChem CID 18899711) has the molecular formula C27H24FN3O4S2 and a molecular weight of 537.64 g/mol. Its IUPAC name is N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
PubChem CID18899711
Molecular FormulaC27H24FN3O4S2
Molecular Weight537.64 g/mol
Exact Mass537.12
IUPAC NameN-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
SMILESCOc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)c4ccccc4F)c3)n2)cc1OC
InChIInChI=1S/C27H24FN3O4S2/c1-16(37-19-8-6-7-18(14-19)29-26(33)20-9-4-5-10-21(20)28)25(32)31-27-30-22(15-36-27)17-11-12-23(34-2)24(13-17)35-3/h4-16H,1-3H3,(H,29,33)(H,30,31,32)
InChIKeyXOJVURWLMNDYFD-UHFFFAOYSA-N
XLogP6.34
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 18899712
(E)-4-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18895331
2-[[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895045
N-[3-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18900715
2-methyl-N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18900354
8-[[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18895529
2-[[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895042
3,4-dimethoxy-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18899427
N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18900755
4-fluoro-N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18899785
N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19302576
2-fluoro-N-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide
CID 18899768

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide?
The IUPAC name of N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide (CID 18899711) is N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide is COc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)c4ccccc4F)c3)n2)cc1OC.
What is the InChIKey of N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide?
The InChIKey is XOJVURWLMNDYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4S2/c1-16(37-19-8-6-7-18(14-19)29-26(33)20-9-4-5-10-21(20)28)25(32)31-27-30-22(15-36-27)17-11-12-23(34-2)24(13-17)35-3/h4-16H,1-3H3,(H,29,33)(H,30,31,32).
What are the key properties of N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide?
N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide has a molecular weight of 537.64 g/mol, XLogP of 6.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 18899711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).