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

C23H25F3N4O4S — CID 53240492

IUPAC[(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] 2-aminoacetate
SMILESCCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)OC(=O)CN)sc2ccncc21
InChIInChI=1S/C23H25F3N4O4S/c1-3-4-9-30-17-12-28-8-7-19(17)35-22(30)29-21(32)16-10-15(23(24,25)26)5-6-18(16)33-13-14(2)34-20(31)11-27/h5-8,10,12,14H,3-4,9,11,13,27H2,1-2H3/b29-22-/t14-/m0/s1
InChIKeyOTXVQUGZYDODMO-IJUJVVPESA-N
MW510.54 g/mol
LogP3.93
Rot. Bonds9

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

[(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] 2-aminoacetate (PubChem CID 53240492) has the molecular formula C23H25F3N4O4S and a molecular weight of 510.54 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] 2-aminoacetate.

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] 2-aminoacetate
PubChem CID53240492
Molecular FormulaC23H25F3N4O4S
Molecular Weight510.54 g/mol
Exact Mass510.15
IUPAC Name[(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] 2-aminoacetate
SMILESCCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)OC(=O)CN)sc2ccncc21
InChIInChI=1S/C23H25F3N4O4S/c1-3-4-9-30-17-12-28-8-7-19(17)35-22(30)29-21(32)16-10-15(23(24,25)26)5-6-18(16)33-13-14(2)34-20(31)11-27/h5-8,10,12,14H,3-4,9,11,13,27H2,1-2H3/b29-22-/t14-/m0/s1
InChIKeyOTXVQUGZYDODMO-IJUJVVPESA-N
XLogP3.93
TPSA108.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 53.93
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] 2-aminoacetate?
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] 2-aminoacetate (CID 53240492) is [(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] 2-aminoacetate.
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] 2-aminoacetate?
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] 2-aminoacetate is CCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)OC(=O)CN)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] 2-aminoacetate?
The InChIKey is OTXVQUGZYDODMO-IJUJVVPESA-N. The full InChI is InChI=1S/C23H25F3N4O4S/c1-3-4-9-30-17-12-28-8-7-19(17)35-22(30)29-21(32)16-10-15(23(24,25)26)5-6-18(16)33-13-14(2)34-20(31)11-27/h5-8,10,12,14H,3-4,9,11,13,27H2,1-2H3/b29-22-/t14-/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] 2-aminoacetate?
[(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] 2-aminoacetate has a molecular weight of 510.54 g/mol, XLogP of 3.93, 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] 2-aminoacetate is sourced from PubChem (CID 53240492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).