N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide

C21H20F3N5O2S — CID 52583702

IUPACN-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1cc2nc(C)c(CCC(=O)Nc3nc4ccc(OCC(F)(F)F)cc4s3)c(C)n2n1
InChIInChI=1S/C21H20F3N5O2S/c1-11-8-18-25-12(2)15(13(3)29(18)28-11)5-7-19(30)27-20-26-16-6-4-14(9-17(16)32-20)31-10-21(22,23)24/h4,6,8-9H,5,7,10H2,1-3H3,(H,26,27,30)
InChIKeyOTEXEZPKLIZHSC-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.78
Rot. Bonds6

About N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide

N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 52583702) has the molecular formula C21H20F3N5O2S and a molecular weight of 463.49 g/mol. Its IUPAC name is N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
PubChem CID52583702
Molecular FormulaC21H20F3N5O2S
Molecular Weight463.49 g/mol
Exact Mass463.13
IUPAC NameN-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1cc2nc(C)c(CCC(=O)Nc3nc4ccc(OCC(F)(F)F)cc4s3)c(C)n2n1
InChIInChI=1S/C21H20F3N5O2S/c1-11-8-18-25-12(2)15(13(3)29(18)28-11)5-7-19(30)27-20-26-16-6-4-14(9-17(16)32-20)31-10-21(22,23)24/h4,6,8-9H,5,7,10H2,1-3H3,(H,26,27,30)
InChIKeyOTEXEZPKLIZHSC-UHFFFAOYSA-N
XLogP4.78
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 39805195
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 46684094
3-(2,4-dioxoquinazolin-1-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 39054988
5,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridine-3-carboxamide
CID 55675885
1-amino-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 119719194
2-pyrrolidin-2-yl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 119719224
6-methyl-4-oxo-1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridazine-3-carboxamide
CID 39055007
N-(6-methyl-2-pyridinyl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 35505375
2-amino-2-methyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pentanamide;hydrochloride
CID 119719229
4-ethyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]thiadiazole-5-carboxamide
CID 39051458
2-(2-nitrophenyl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 39055134
4-(4-cyano-2-methoxyphenoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 55721831

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
The IUPAC name of N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 52583702) is N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide is Cc1cc2nc(C)c(CCC(=O)Nc3nc4ccc(OCC(F)(F)F)cc4s3)c(C)n2n1.
What is the InChIKey of N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
The InChIKey is OTEXEZPKLIZHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2S/c1-11-8-18-25-12(2)15(13(3)29(18)28-11)5-7-19(30)27-20-26-16-6-4-14(9-17(16)32-20)31-10-21(22,23)24/h4,6,8-9H,5,7,10H2,1-3H3,(H,26,27,30).
What are the key properties of N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 463.49 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 52583702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).