2-(N-[4-amino-5-[3-[[cyclopentyl(methyl)amino]methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

C23H27FN6O3S — CID 156895464

IUPAC2-(N-[4-amino-5-[3-[[cyclopentyl(methyl)amino]methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESCC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2cc(CN(C)C3CCCC3)no2)s1
InChIInChI=1S/C23H27FN6O3S/c1-13(22(26)32)30(17-9-7-14(24)8-10-17)23-27-21(25)20(34-23)19(31)18-11-15(28-33-18)12-29(2)16-5-3-4-6-16/h7-11,13,16H,3-6,12,25H2,1-2H3,(H2,26,32)
InChIKeySVJWTWMAKSHPFR-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.47
Rot. Bonds9

About 2-(N-[4-amino-5-[3-[[cyclopentyl(methyl)amino]methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

2-(N-[4-amino-5-[3-[[cyclopentyl(methyl)amino]methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (PubChem CID 156895464) has the molecular formula C23H27FN6O3S and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-(N-[4-amino-5-[3-[[cyclopentyl(methyl)amino]methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

Molecular Properties

Compound Name2-(N-[4-amino-5-[3-[[cyclopentyl(methyl)amino]methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
PubChem CID156895464
Molecular FormulaC23H27FN6O3S
Molecular Weight486.57 g/mol
Exact Mass486.18
IUPAC Name2-(N-[4-amino-5-[3-[[cyclopentyl(methyl)amino]methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESCC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2cc(CN(C)C3CCCC3)no2)s1
InChIInChI=1S/C23H27FN6O3S/c1-13(22(26)32)30(17-9-7-14(24)8-10-17)23-27-21(25)20(34-23)19(31)18-11-15(28-33-18)12-29(2)16-5-3-4-6-16/h7-11,13,16H,3-6,12,25H2,1-2H3,(H2,26,32)
InChIKeySVJWTWMAKSHPFR-UHFFFAOYSA-N
XLogP3.47
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-2-(N-[4-amino-5-[3-(hydroxymethyl)-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 175848875
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-[3-[(3,3-difluoroazetidin-1-yl)methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 156895470
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
5-[4-amino-2-(N-[(2R)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(1,3-difluoropropan-2-yl)-1,2-oxazole-3-carboxamide
CID 175848852
5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2,2-dimethylcyclopentyl)-1,2-oxazole-3-carboxamide
CID 156895430
2-(N-[4-amino-5-[4-amino-5-[cyclopentyl(methyl)amino]-2-oxopent-3-enoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 174066071
5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[2-(trifluoromethoxy)ethyl]-1,2-oxazole-3-carboxamide
CID 156895431
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-chloro-3-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 175849752
(2S)-2-(N-[4-amino-5-(4-cyanobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 166792741
(2R)-2-(N-[4-amino-5-(4-methylsulfonylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 175849748

Frequently Asked Questions

What is the IUPAC name of 2-(N-[4-amino-5-[3-[[cyclopentyl(methyl)amino]methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The IUPAC name of 2-(N-[4-amino-5-[3-[[cyclopentyl(methyl)amino]methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (CID 156895464) is 2-(N-[4-amino-5-[3-[[cyclopentyl(methyl)amino]methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.
What is the SMILES notation for 2-(N-[4-amino-5-[3-[[cyclopentyl(methyl)amino]methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The canonical SMILES for 2-(N-[4-amino-5-[3-[[cyclopentyl(methyl)amino]methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is CC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2cc(CN(C)C3CCCC3)no2)s1.
What is the InChIKey of 2-(N-[4-amino-5-[3-[[cyclopentyl(methyl)amino]methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The InChIKey is SVJWTWMAKSHPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3S/c1-13(22(26)32)30(17-9-7-14(24)8-10-17)23-27-21(25)20(34-23)19(31)18-11-15(28-33-18)12-29(2)16-5-3-4-6-16/h7-11,13,16H,3-6,12,25H2,1-2H3,(H2,26,32).
What are the key properties of 2-(N-[4-amino-5-[3-[[cyclopentyl(methyl)amino]methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
2-(N-[4-amino-5-[3-[[cyclopentyl(methyl)amino]methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide has a molecular weight of 486.57 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[4-amino-5-[3-[[cyclopentyl(methyl)amino]methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 156895464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).