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

C21H21FN6O4S — CID 156895518

IUPAC5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-cyclobutyl-1,2-oxazole-3-carboxamide
SMILESCC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2cc(C(=O)NC3CCC3)no2)s1
InChIInChI=1S/C21H21FN6O4S/c1-10(19(24)30)28(13-7-5-11(22)6-8-13)21-26-18(23)17(33-21)16(29)15-9-14(27-32-15)20(31)25-12-3-2-4-12/h5-10,12H,2-4,23H2,1H3,(H2,24,30)(H,25,31)
InChIKeyMOISDWOMLGJJBV-UHFFFAOYSA-N
MW472.50 g/mol
LogP2.38
Rot. Bonds8

About 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

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 (PubChem CID 156895518) has the molecular formula C21H21FN6O4S and a molecular weight of 472.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-cyclobutyl-1,2-oxazole-3-carboxamide
PubChem CID156895518
Molecular FormulaC21H21FN6O4S
Molecular Weight472.50 g/mol
Exact Mass472.13
IUPAC Name5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-cyclobutyl-1,2-oxazole-3-carboxamide
SMILESCC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2cc(C(=O)NC3CCC3)no2)s1
InChIInChI=1S/C21H21FN6O4S/c1-10(19(24)30)28(13-7-5-11(22)6-8-13)21-26-18(23)17(33-21)16(29)15-9-14(27-32-15)20(31)25-12-3-2-4-12/h5-10,12H,2-4,23H2,1H3,(H2,24,30)(H,25,31)
InChIKeyMOISDWOMLGJJBV-UHFFFAOYSA-N
XLogP2.38
TPSA157.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2cc(C(=O)NC3CCC3)no2)s1.
What is the InChIKey of 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?
The InChIKey is MOISDWOMLGJJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O4S/c1-10(19(24)30)28(13-7-5-11(22)6-8-13)21-26-18(23)17(33-21)16(29)15-9-14(27-32-15)20(31)25-12-3-2-4-12/h5-10,12H,2-4,23H2,1H3,(H2,24,30)(H,25,31).
What are the key properties of 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?
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 has a molecular weight of 472.50 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156895518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).