N-(1-butyl-[1,3]thiazolo[5,4-b]pyridin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide

C21H22F3N3O3S — CID 46834664

IUPACN-(1-butyl-[1,3]thiazolo[5,4-b]pyridin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide
SMILESCCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)O)sc2ncccc21
InChIInChI=1S/C21H22F3N3O3S/c1-3-4-10-27-16-6-5-9-25-19(16)31-20(27)26-18(29)15-11-14(21(22,23)24)7-8-17(15)30-12-13(2)28/h5-9,11,13,28H,3-4,10,12H2,1-2H3/b26-20-/t13-/m0/s1
InChIKeyALPMIDBDCVDTKH-XQUWXSQBSA-N
MW453.49 g/mol
LogP4.42
Rot. Bonds7

About N-(1-butyl-[1,3]thiazolo[5,4-b]pyridin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide

N-(1-butyl-[1,3]thiazolo[5,4-b]pyridin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide (PubChem CID 46834664) has the molecular formula C21H22F3N3O3S and a molecular weight of 453.49 g/mol. Its IUPAC name is N-(1-butyl-[1,3]thiazolo[5,4-b]pyridin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1-butyl-[1,3]thiazolo[5,4-b]pyridin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide
PubChem CID46834664
Molecular FormulaC21H22F3N3O3S
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC NameN-(1-butyl-[1,3]thiazolo[5,4-b]pyridin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide
SMILESCCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)O)sc2ncccc21
InChIInChI=1S/C21H22F3N3O3S/c1-3-4-10-27-16-6-5-9-25-19(16)31-20(27)26-18(29)15-11-14(21(22,23)24)7-8-17(15)30-12-13(2)28/h5-9,11,13,28H,3-4,10,12H2,1-2H3/b26-20-/t13-/m0/s1
InChIKeyALPMIDBDCVDTKH-XQUWXSQBSA-N
XLogP4.42
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-butyl-[1,3]thiazolo[5,4-b]pyridin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(1-butyl-[1,3]thiazolo[5,4-b]pyridin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide (CID 46834664) is N-(1-butyl-[1,3]thiazolo[5,4-b]pyridin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1-butyl-[1,3]thiazolo[5,4-b]pyridin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1-butyl-[1,3]thiazolo[5,4-b]pyridin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide is CCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)O)sc2ncccc21.
What is the InChIKey of N-(1-butyl-[1,3]thiazolo[5,4-b]pyridin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide?
The InChIKey is ALPMIDBDCVDTKH-XQUWXSQBSA-N. The full InChI is InChI=1S/C21H22F3N3O3S/c1-3-4-10-27-16-6-5-9-25-19(16)31-20(27)26-18(29)15-11-14(21(22,23)24)7-8-17(15)30-12-13(2)28/h5-9,11,13,28H,3-4,10,12H2,1-2H3/b26-20-/t13-/m0/s1.
What are the key properties of N-(1-butyl-[1,3]thiazolo[5,4-b]pyridin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide?
N-(1-butyl-[1,3]thiazolo[5,4-b]pyridin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide has a molecular weight of 453.49 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butyl-[1,3]thiazolo[5,4-b]pyridin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 46834664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).