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

C17H16FN5O4S — CID 175848875

IUPAC(2R)-2-(N-[4-amino-5-[3-(hydroxymethyl)-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESC[C@H](C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2cc(CO)no2)s1
InChIInChI=1S/C17H16FN5O4S/c1-8(16(20)26)23(11-4-2-9(18)3-5-11)17-21-15(19)14(28-17)13(25)12-6-10(7-24)22-27-12/h2-6,8,24H,7,19H2,1H3,(H2,20,26)/t8-/m1/s1
InChIKeyNRPRQUZXSIEADH-MRVPVSSYSA-N
MW405.41 g/mol
LogP1.59
Rot. Bonds7

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

(2R)-2-(N-[4-amino-5-[3-(hydroxymethyl)-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (PubChem CID 175848875) has the molecular formula C17H16FN5O4S and a molecular weight of 405.41 g/mol. Its IUPAC name is (2R)-2-(N-[4-amino-5-[3-(hydroxymethyl)-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

Molecular Properties

Compound Name(2R)-2-(N-[4-amino-5-[3-(hydroxymethyl)-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
PubChem CID175848875
Molecular FormulaC17H16FN5O4S
Molecular Weight405.41 g/mol
Exact Mass405.09
IUPAC Name(2R)-2-(N-[4-amino-5-[3-(hydroxymethyl)-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESC[C@H](C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2cc(CO)no2)s1
InChIInChI=1S/C17H16FN5O4S/c1-8(16(20)26)23(11-4-2-9(18)3-5-11)17-21-15(19)14(28-17)13(25)12-6-10(7-24)22-27-12/h2-6,8,24H,7,19H2,1H3,(H2,20,26)/t8-/m1/s1
InChIKeyNRPRQUZXSIEADH-MRVPVSSYSA-N
XLogP1.59
TPSA148.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-[4-amino-5-[3-(hydroxymethyl)-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The IUPAC name of (2R)-2-(N-[4-amino-5-[3-(hydroxymethyl)-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (CID 175848875) is (2R)-2-(N-[4-amino-5-[3-(hydroxymethyl)-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.
What is the SMILES notation for (2R)-2-(N-[4-amino-5-[3-(hydroxymethyl)-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The canonical SMILES for (2R)-2-(N-[4-amino-5-[3-(hydroxymethyl)-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is C[C@H](C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2cc(CO)no2)s1.
What is the InChIKey of (2R)-2-(N-[4-amino-5-[3-(hydroxymethyl)-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The InChIKey is NRPRQUZXSIEADH-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H16FN5O4S/c1-8(16(20)26)23(11-4-2-9(18)3-5-11)17-21-15(19)14(28-17)13(25)12-6-10(7-24)22-27-12/h2-6,8,24H,7,19H2,1H3,(H2,20,26)/t8-/m1/s1.
What are the key properties of (2R)-2-(N-[4-amino-5-[3-(hydroxymethyl)-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
(2R)-2-(N-[4-amino-5-[3-(hydroxymethyl)-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide has a molecular weight of 405.41 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(N-[4-amino-5-[3-(hydroxymethyl)-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 175848875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).