[(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] (2R)-2-aminopropanoate

C24H27F3N4O4S — CID 123949245

IUPAC[(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] (2R)-2-aminopropanoate
SMILESCCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)OC(=O)[C@@H](C)N)sc2ccncc21
InChIInChI=1S/C24H27F3N4O4S/c1-4-5-10-31-18-12-29-9-8-20(18)36-23(31)30-21(32)17-11-16(24(25,26)27)6-7-19(17)34-13-14(2)35-22(33)15(3)28/h6-9,11-12,14-15H,4-5,10,13,28H2,1-3H3/b30-23-/t14-,15+/m0/s1
InChIKeyQUTSOOMZMFNCFS-LGBUDHMASA-N
MW524.57 g/mol
LogP4.32
Rot. Bonds9

About [(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] (2R)-2-aminopropanoate

[(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] (2R)-2-aminopropanoate (PubChem CID 123949245) has the molecular formula C24H27F3N4O4S and a molecular weight of 524.57 g/mol. Its IUPAC name is [(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] (2R)-2-aminopropanoate.

Molecular Properties

Compound Name[(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] (2R)-2-aminopropanoate
PubChem CID123949245
Molecular FormulaC24H27F3N4O4S
Molecular Weight524.57 g/mol
Exact Mass524.17
IUPAC Name[(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] (2R)-2-aminopropanoate
SMILESCCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)OC(=O)[C@@H](C)N)sc2ccncc21
InChIInChI=1S/C24H27F3N4O4S/c1-4-5-10-31-18-12-29-9-8-20(18)36-23(31)30-21(32)17-11-16(24(25,26)27)6-7-19(17)34-13-14(2)35-22(33)15(3)28/h6-9,11-12,14-15H,4-5,10,13,28H2,1-3H3/b30-23-/t14-,15+/m0/s1
InChIKeyQUTSOOMZMFNCFS-LGBUDHMASA-N
XLogP4.32
TPSA108.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] (2R)-2-aminopropanoate?
The IUPAC name of [(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] (2R)-2-aminopropanoate (CID 123949245) is [(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] (2R)-2-aminopropanoate.
What is the SMILES notation for [(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] (2R)-2-aminopropanoate?
The canonical SMILES for [(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] (2R)-2-aminopropanoate is CCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)OC(=O)[C@@H](C)N)sc2ccncc21.
What is the InChIKey of [(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] (2R)-2-aminopropanoate?
The InChIKey is QUTSOOMZMFNCFS-LGBUDHMASA-N. The full InChI is InChI=1S/C24H27F3N4O4S/c1-4-5-10-31-18-12-29-9-8-20(18)36-23(31)30-21(32)17-11-16(24(25,26)27)6-7-19(17)34-13-14(2)35-22(33)15(3)28/h6-9,11-12,14-15H,4-5,10,13,28H2,1-3H3/b30-23-/t14-,15+/m0/s1.
What are the key properties of [(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] (2R)-2-aminopropanoate?
[(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] (2R)-2-aminopropanoate has a molecular weight of 524.57 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] (2R)-2-aminopropanoate is sourced from PubChem (CID 123949245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).