N-(3-amino-3-oxopropyl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide

C16H18F3N5O2S — CID 66874940

IUPACN-(3-amino-3-oxopropyl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESNC(=O)CCNC(=O)c1csc(Cn2nc(C(F)(F)F)c3c2CCCC3)n1
InChIInChI=1S/C16H18F3N5O2S/c17-16(18,19)14-9-3-1-2-4-11(9)24(23-14)7-13-22-10(8-27-13)15(26)21-6-5-12(20)25/h8H,1-7H2,(H2,20,25)(H,21,26)
InChIKeyBOSOYPYPHWQDBI-UHFFFAOYSA-N
MW401.41 g/mol
LogP1.89
Rot. Bonds6

About N-(3-amino-3-oxopropyl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide

N-(3-amino-3-oxopropyl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 66874940) has the molecular formula C16H18F3N5O2S and a molecular weight of 401.41 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID66874940
Molecular FormulaC16H18F3N5O2S
Molecular Weight401.41 g/mol
Exact Mass401.11
IUPAC NameN-(3-amino-3-oxopropyl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESNC(=O)CCNC(=O)c1csc(Cn2nc(C(F)(F)F)c3c2CCCC3)n1
InChIInChI=1S/C16H18F3N5O2S/c17-16(18,19)14-9-3-1-2-4-11(9)24(23-14)7-13-22-10(8-27-13)15(26)21-6-5-12(20)25/h8H,1-7H2,(H2,20,25)(H,21,26)
InChIKeyBOSOYPYPHWQDBI-UHFFFAOYSA-N
XLogP1.89
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide (CID 66874940) is N-(3-amino-3-oxopropyl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide is NC(=O)CCNC(=O)c1csc(Cn2nc(C(F)(F)F)c3c2CCCC3)n1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is BOSOYPYPHWQDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O2S/c17-16(18,19)14-9-3-1-2-4-11(9)24(23-14)7-13-22-10(8-27-13)15(26)21-6-5-12(20)25/h8H,1-7H2,(H2,20,25)(H,21,26).
What are the key properties of N-(3-amino-3-oxopropyl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide?
N-(3-amino-3-oxopropyl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 401.41 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 66874940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).