methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-5-propyl-1,3-thiazole-4-carboxylate

C19H21F2N3O4S — CID 87479599

IUPACmethyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-5-propyl-1,3-thiazole-4-carboxylate
SMILESCCCc1sc(NC(=O)C(C)NC(=O)Cc2cc(F)cc(F)c2)nc1C(=O)OC
InChIInChI=1S/C19H21F2N3O4S/c1-4-5-14-16(18(27)28-3)23-19(29-14)24-17(26)10(2)22-15(25)8-11-6-12(20)9-13(21)7-11/h6-7,9-10H,4-5,8H2,1-3H3,(H,22,25)(H,23,24,26)
InChIKeyPFQIDDLVGZTQQP-UHFFFAOYSA-N
MW425.46 g/mol
LogP2.85
Rot. Bonds8

About methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-5-propyl-1,3-thiazole-4-carboxylate

methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-5-propyl-1,3-thiazole-4-carboxylate (PubChem CID 87479599) has the molecular formula C19H21F2N3O4S and a molecular weight of 425.46 g/mol. Its IUPAC name is methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-5-propyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-5-propyl-1,3-thiazole-4-carboxylate
PubChem CID87479599
Molecular FormulaC19H21F2N3O4S
Molecular Weight425.46 g/mol
Exact Mass425.12
IUPAC Namemethyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-5-propyl-1,3-thiazole-4-carboxylate
SMILESCCCc1sc(NC(=O)C(C)NC(=O)Cc2cc(F)cc(F)c2)nc1C(=O)OC
InChIInChI=1S/C19H21F2N3O4S/c1-4-5-14-16(18(27)28-3)23-19(29-14)24-17(26)10(2)22-15(25)8-11-6-12(20)9-13(21)7-11/h6-7,9-10H,4-5,8H2,1-3H3,(H,22,25)(H,23,24,26)
InChIKeyPFQIDDLVGZTQQP-UHFFFAOYSA-N
XLogP2.85
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-5-propyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-5-propyl-1,3-thiazole-4-carboxylate (CID 87479599) is methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-5-propyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-5-propyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-5-propyl-1,3-thiazole-4-carboxylate is CCCc1sc(NC(=O)C(C)NC(=O)Cc2cc(F)cc(F)c2)nc1C(=O)OC.
What is the InChIKey of methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-5-propyl-1,3-thiazole-4-carboxylate?
The InChIKey is PFQIDDLVGZTQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O4S/c1-4-5-14-16(18(27)28-3)23-19(29-14)24-17(26)10(2)22-15(25)8-11-6-12(20)9-13(21)7-11/h6-7,9-10H,4-5,8H2,1-3H3,(H,22,25)(H,23,24,26).
What are the key properties of methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-5-propyl-1,3-thiazole-4-carboxylate?
methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-5-propyl-1,3-thiazole-4-carboxylate has a molecular weight of 425.46 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-5-propyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 87479599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).