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

C20H21F3N4O3S — CID 54767300

IUPACN-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide
SMILESCCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)O)sc2ncncc21
InChIInChI=1S/C20H21F3N4O3S/c1-3-4-7-27-15-9-24-11-25-18(15)31-19(27)26-17(29)14-8-13(20(21,22)23)5-6-16(14)30-10-12(2)28/h5-6,8-9,11-12,28H,3-4,7,10H2,1-2H3/b26-19-/t12-/m0/s1
InChIKeyZDPQSWWNANVIIA-STIJMCJWSA-N
MW454.47 g/mol
LogP3.81
Rot. Bonds7

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

N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide (PubChem CID 54767300) has the molecular formula C20H21F3N4O3S and a molecular weight of 454.47 g/mol. Its IUPAC name is N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide
PubChem CID54767300
Molecular FormulaC20H21F3N4O3S
Molecular Weight454.47 g/mol
Exact Mass454.13
IUPAC NameN-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide
SMILESCCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)O)sc2ncncc21
InChIInChI=1S/C20H21F3N4O3S/c1-3-4-7-27-15-9-24-11-25-18(15)31-19(27)26-17(29)14-8-13(20(21,22)23)5-6-16(14)30-10-12(2)28/h5-6,8-9,11-12,28H,3-4,7,10H2,1-2H3/b26-19-/t12-/m0/s1
InChIKeyZDPQSWWNANVIIA-STIJMCJWSA-N
XLogP3.81
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide (CID 54767300) is N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-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)sc2ncncc21.
What is the InChIKey of N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide?
The InChIKey is ZDPQSWWNANVIIA-STIJMCJWSA-N. The full InChI is InChI=1S/C20H21F3N4O3S/c1-3-4-7-27-15-9-24-11-25-18(15)31-19(27)26-17(29)14-8-13(20(21,22)23)5-6-16(14)30-10-12(2)28/h5-6,8-9,11-12,28H,3-4,7,10H2,1-2H3/b26-19-/t12-/m0/s1.
What are the key properties of N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide?
N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide has a molecular weight of 454.47 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 54767300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).