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

C23H22FN5O3S — CID 166792798

IUPAC4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-cyclopropylbenzamide
SMILESCC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(C(=O)NC3CC3)cc2)s1
InChIInChI=1S/C23H22FN5O3S/c1-12(21(26)31)29(17-10-6-15(24)7-11-17)23-28-20(25)19(33-23)18(30)13-2-4-14(5-3-13)22(32)27-16-8-9-16/h2-7,10-12,16H,8-9,25H2,1H3,(H2,26,31)(H,27,32)
InChIKeyWWGHQZJNFYKREZ-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.00
Rot. Bonds8

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

4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-cyclopropylbenzamide (PubChem CID 166792798) has the molecular formula C23H22FN5O3S and a molecular weight of 467.53 g/mol. Its IUPAC name is 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-cyclopropylbenzamide
PubChem CID166792798
Molecular FormulaC23H22FN5O3S
Molecular Weight467.53 g/mol
Exact Mass467.14
IUPAC Name4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-cyclopropylbenzamide
SMILESCC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(C(=O)NC3CC3)cc2)s1
InChIInChI=1S/C23H22FN5O3S/c1-12(21(26)31)29(17-10-6-15(24)7-11-17)23-28-20(25)19(33-23)18(30)13-2-4-14(5-3-13)22(32)27-16-8-9-16/h2-7,10-12,16H,8-9,25H2,1H3,(H2,26,31)(H,27,32)
InChIKeyWWGHQZJNFYKREZ-UHFFFAOYSA-N
XLogP3.00
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(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
5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-cyclobutyl-1,2-oxazole-3-carboxamide
CID 156895518
2-(N-[4-amino-5-[6-(difluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 166792622
2-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]ethyl acetate
CID 166792590
(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
(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
2-(N-[4-amino-5-[3-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 166792768
2-(N-[4-amino-5-(4-hydroxybenzoyl)-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide
CID 166792687
5-[4-amino-2-(N-[(2R)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(cyclopropylmethyl)-1,2-oxazole-3-carboxamide
CID 175848843

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-cyclopropylbenzamide (CID 166792798) is 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-cyclopropylbenzamide is CC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(C(=O)NC3CC3)cc2)s1.
What is the InChIKey of 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-cyclopropylbenzamide?
The InChIKey is WWGHQZJNFYKREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3S/c1-12(21(26)31)29(17-10-6-15(24)7-11-17)23-28-20(25)19(33-23)18(30)13-2-4-14(5-3-13)22(32)27-16-8-9-16/h2-7,10-12,16H,8-9,25H2,1H3,(H2,26,31)(H,27,32).
What are the key properties of 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-cyclopropylbenzamide?
4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-cyclopropylbenzamide has a molecular weight of 467.53 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 166792798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).