6-[2-[[(2R)-2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one

C19H16F2N4O2S — CID 87659655

IUPAC6-[2-[[(2R)-2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
SMILESN[C@@H](CNc1ncc(-c2ccc3[nH]c(=O)oc3c2)s1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C19H16F2N4O2S/c20-13-3-1-10(6-14(13)21)5-12(22)8-23-18-24-9-17(28-18)11-2-4-15-16(7-11)27-19(26)25-15/h1-4,6-7,9,12H,5,8,22H2,(H,23,24)(H,25,26)/t12-/m1/s1
InChIKeyNXCOFIHDJHHYCI-GFCCVEGCSA-N
MW402.43 g/mol
LogP3.50
Rot. Bonds6

About 6-[2-[[(2R)-2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one

6-[2-[[(2R)-2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 87659655) has the molecular formula C19H16F2N4O2S and a molecular weight of 402.43 g/mol. Its IUPAC name is 6-[2-[[(2R)-2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-[[(2R)-2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
PubChem CID87659655
Molecular FormulaC19H16F2N4O2S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name6-[2-[[(2R)-2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
SMILESN[C@@H](CNc1ncc(-c2ccc3[nH]c(=O)oc3c2)s1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C19H16F2N4O2S/c20-13-3-1-10(6-14(13)21)5-12(22)8-23-18-24-9-17(28-18)11-2-4-15-16(7-11)27-19(26)25-15/h1-4,6-7,9,12H,5,8,22H2,(H,23,24)(H,25,26)/t12-/m1/s1
InChIKeyNXCOFIHDJHHYCI-GFCCVEGCSA-N
XLogP3.50
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(2R)-2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-[[(2R)-2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one (CID 87659655) is 6-[2-[[(2R)-2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-[[(2R)-2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-[[(2R)-2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one is N[C@@H](CNc1ncc(-c2ccc3[nH]c(=O)oc3c2)s1)Cc1ccc(F)c(F)c1.
What is the InChIKey of 6-[2-[[(2R)-2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is NXCOFIHDJHHYCI-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H16F2N4O2S/c20-13-3-1-10(6-14(13)21)5-12(22)8-23-18-24-9-17(28-18)11-2-4-15-16(7-11)27-19(26)25-15/h1-4,6-7,9,12H,5,8,22H2,(H,23,24)(H,25,26)/t12-/m1/s1.
What are the key properties of 6-[2-[[(2R)-2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
6-[2-[[(2R)-2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 402.43 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(2R)-2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 87659655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).