4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-phenoxyethyl)benzamide

C28H25ClFN5O4S — CID 166792662

IUPAC4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-phenoxyethyl)benzamide
SMILESCC(C(N)=O)N(c1ccc(Cl)c(F)c1)c1nc(N)c(C(=O)c2ccc(C(=O)NCCOc3ccccc3)cc2)s1
InChIInChI=1S/C28H25ClFN5O4S/c1-16(26(32)37)35(19-11-12-21(29)22(30)15-19)28-34-25(31)24(40-28)23(36)17-7-9-18(10-8-17)27(38)33-13-14-39-20-5-3-2-4-6-20/h2-12,15-16H,13-14,31H2,1H3,(H2,32,37)(H,33,38)
InChIKeyVFJFOJKFIKUOMH-UHFFFAOYSA-N
MW582.06 g/mol
LogP4.57
Rot. Bonds11

About 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-phenoxyethyl)benzamide

4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-phenoxyethyl)benzamide (PubChem CID 166792662) has the molecular formula C28H25ClFN5O4S and a molecular weight of 582.06 g/mol. Its IUPAC name is 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-phenoxyethyl)benzamide.

Molecular Properties

Compound Name4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-phenoxyethyl)benzamide
PubChem CID166792662
Molecular FormulaC28H25ClFN5O4S
Molecular Weight582.06 g/mol
Exact Mass581.13
IUPAC Name4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-phenoxyethyl)benzamide
SMILESCC(C(N)=O)N(c1ccc(Cl)c(F)c1)c1nc(N)c(C(=O)c2ccc(C(=O)NCCOc3ccccc3)cc2)s1
InChIInChI=1S/C28H25ClFN5O4S/c1-16(26(32)37)35(19-11-12-21(29)22(30)15-19)28-34-25(31)24(40-28)23(36)17-7-9-18(10-8-17)27(38)33-13-14-39-20-5-3-2-4-6-20/h2-12,15-16H,13-14,31H2,1H3,(H2,32,37)(H,33,38)
InChIKeyVFJFOJKFIKUOMH-UHFFFAOYSA-N
XLogP4.57
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.06
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 166792514
benzyl N-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-3,4-difluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate
CID 167523971
benzyl N-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-3,4-difluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate
CID 167523974
(2R)-2-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)-(6-fluoro-3-pyridinyl)amino]propanamide
CID 175849886
4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-cyclopropylbenzamide
CID 166792798
(2R)-2-(N-[4-amino-5-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 175868443
(2R)-2-(N-[4-amino-5-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 175860278
(2R)-2-(N-[4-amino-5-[4-chloro-3-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 175849752
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
benzyl N-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate
CID 167523973
2-(N-[4-amino-5-[4-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 170159988
2-(N-[4-amino-5-[4-[2-oxo-2-(quinolin-6-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 166792767

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-phenoxyethyl)benzamide?
The IUPAC name of 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-phenoxyethyl)benzamide (CID 166792662) is 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-phenoxyethyl)benzamide.
What is the SMILES notation for 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-phenoxyethyl)benzamide?
The canonical SMILES for 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-phenoxyethyl)benzamide is CC(C(N)=O)N(c1ccc(Cl)c(F)c1)c1nc(N)c(C(=O)c2ccc(C(=O)NCCOc3ccccc3)cc2)s1.
What is the InChIKey of 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-phenoxyethyl)benzamide?
The InChIKey is VFJFOJKFIKUOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O4S/c1-16(26(32)37)35(19-11-12-21(29)22(30)15-19)28-34-25(31)24(40-28)23(36)17-7-9-18(10-8-17)27(38)33-13-14-39-20-5-3-2-4-6-20/h2-12,15-16H,13-14,31H2,1H3,(H2,32,37)(H,33,38).
What are the key properties of 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-phenoxyethyl)benzamide?
4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-phenoxyethyl)benzamide has a molecular weight of 582.06 g/mol, XLogP of 4.57, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-phenoxyethyl)benzamide is sourced from PubChem (CID 166792662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).