2-(N-[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)butanamide

C21H21FN4O3S — CID 166792753

IUPAC2-(N-[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)butanamide
SMILESCCC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(OC)cc2)s1
InChIInChI=1S/C21H21FN4O3S/c1-3-16(20(24)28)26(14-8-6-13(22)7-9-14)21-25-19(23)18(30-21)17(27)12-4-10-15(29-2)11-5-12/h4-11,16H,3,23H2,1-2H3,(H2,24,28)
InChIKeyKBLBBMVIMSLNII-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.51
Rot. Bonds8

About 2-(N-[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)butanamide

2-(N-[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)butanamide (PubChem CID 166792753) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-(N-[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)butanamide.

Molecular Properties

Compound Name2-(N-[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)butanamide
PubChem CID166792753
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name2-(N-[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)butanamide
SMILESCCC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(OC)cc2)s1
InChIInChI=1S/C21H21FN4O3S/c1-3-16(20(24)28)26(14-8-6-13(22)7-9-14)21-25-19(23)18(30-21)17(27)12-4-10-15(29-2)11-5-12/h4-11,16H,3,23H2,1-2H3,(H2,24,28)
InChIKeyKBLBBMVIMSLNII-UHFFFAOYSA-N
XLogP3.51
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate
CID 167436469
2-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]ethyl acetate
CID 166792590
2-(N-[4-amino-5-[4-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 166792693
2-(N-[4-amino-5-[4-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 170159988
(2R)-2-(N-[4-amino-5-(4-methylsulfonylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 175849748
(2S)-2-(N-[4-amino-5-(4-cyanobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 166792741
2-(N-[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]-3-chloro-4-fluoroanilino)propanamide
CID 166792703
(2R)-2-(N-[4-amino-5-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 175868443
4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-cyclopropylbenzamide
CID 166792798
2-(N-[4-amino-5-[3-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 166792768
benzyl N-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate
CID 167523973
(2R)-2-(N-[4-amino-5-[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 175849702

Frequently Asked Questions

What is the IUPAC name of 2-(N-[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)butanamide?
The IUPAC name of 2-(N-[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)butanamide (CID 166792753) is 2-(N-[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)butanamide.
What is the SMILES notation for 2-(N-[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)butanamide?
The canonical SMILES for 2-(N-[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)butanamide is CCC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(OC)cc2)s1.
What is the InChIKey of 2-(N-[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)butanamide?
The InChIKey is KBLBBMVIMSLNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-3-16(20(24)28)26(14-8-6-13(22)7-9-14)21-25-19(23)18(30-21)17(27)12-4-10-15(29-2)11-5-12/h4-11,16H,3,23H2,1-2H3,(H2,24,28).
What are the key properties of 2-(N-[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)butanamide?
2-(N-[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)butanamide has a molecular weight of 428.49 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)butanamide is sourced from PubChem (CID 166792753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).