(2R)-2-[[4-amino-5-[4-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide

C21H16F4N4O5S — CID 175849754

IUPAC(2R)-2-[[4-amino-5-[4-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide
SMILESC[C@H](C(N)=O)N(c1ccc2c(c1)OC(F)(F)O2)c1nc(N)c(C(=O)c2ccc(OC(F)F)cc2)s1
InChIInChI=1S/C21H16F4N4O5S/c1-9(18(27)31)29(11-4-7-13-14(8-11)34-21(24,25)33-13)20-28-17(26)16(35-20)15(30)10-2-5-12(6-3-10)32-19(22)23/h2-9,19H,26H2,1H3,(H2,27,31)/t9-/m1/s1
InChIKeyQZYMMCUIJOIKPV-SECBINFHSA-N
MW512.44 g/mol
LogP3.89
Rot. Bonds8

About (2R)-2-[[4-amino-5-[4-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide

(2R)-2-[[4-amino-5-[4-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide (PubChem CID 175849754) has the molecular formula C21H16F4N4O5S and a molecular weight of 512.44 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-[4-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-[4-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide
PubChem CID175849754
Molecular FormulaC21H16F4N4O5S
Molecular Weight512.44 g/mol
Exact Mass512.08
IUPAC Name(2R)-2-[[4-amino-5-[4-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide
SMILESC[C@H](C(N)=O)N(c1ccc2c(c1)OC(F)(F)O2)c1nc(N)c(C(=O)c2ccc(OC(F)F)cc2)s1
InChIInChI=1S/C21H16F4N4O5S/c1-9(18(27)31)29(11-4-7-13-14(8-11)34-21(24,25)33-13)20-28-17(26)16(35-20)15(30)10-2-5-12(6-3-10)32-19(22)23/h2-9,19H,26H2,1H3,(H2,27,31)/t9-/m1/s1
InChIKeyQZYMMCUIJOIKPV-SECBINFHSA-N
XLogP3.89
TPSA130.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-[4-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide?
The IUPAC name of (2R)-2-[[4-amino-5-[4-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide (CID 175849754) is (2R)-2-[[4-amino-5-[4-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-[4-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-[4-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide is C[C@H](C(N)=O)N(c1ccc2c(c1)OC(F)(F)O2)c1nc(N)c(C(=O)c2ccc(OC(F)F)cc2)s1.
What is the InChIKey of (2R)-2-[[4-amino-5-[4-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide?
The InChIKey is QZYMMCUIJOIKPV-SECBINFHSA-N. The full InChI is InChI=1S/C21H16F4N4O5S/c1-9(18(27)31)29(11-4-7-13-14(8-11)34-21(24,25)33-13)20-28-17(26)16(35-20)15(30)10-2-5-12(6-3-10)32-19(22)23/h2-9,19H,26H2,1H3,(H2,27,31)/t9-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-5-[4-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide?
(2R)-2-[[4-amino-5-[4-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide has a molecular weight of 512.44 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-[4-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide is sourced from PubChem (CID 175849754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).