N-[5-[[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)-2,3,4,7-tetrahydroazepin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C19H20F3N7OS — CID 146605247

IUPACN-[5-[[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)-2,3,4,7-tetrahydroazepin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CC=C(C(F)(F)F)C[C@H](c3cc(C)nc4ncnn34)C2)s1
InChIInChI=1S/C19H20F3N7OS/c1-11-5-16(29-17(26-11)24-10-25-29)13-6-14(19(20,21)22)3-4-28(8-13)9-15-7-23-18(31-15)27-12(2)30/h3,5,7,10,13H,4,6,8-9H2,1-2H3,(H,23,27,30)/t13-/m0/s1
InChIKeyNUQWIPAHOCEUQX-ZDUSSCGKSA-N
MW451.48 g/mol
LogP3.33
Rot. Bonds4

About N-[5-[[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)-2,3,4,7-tetrahydroazepin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)-2,3,4,7-tetrahydroazepin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 146605247) has the molecular formula C19H20F3N7OS and a molecular weight of 451.48 g/mol. Its IUPAC name is N-[5-[[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)-2,3,4,7-tetrahydroazepin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)-2,3,4,7-tetrahydroazepin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID146605247
Molecular FormulaC19H20F3N7OS
Molecular Weight451.48 g/mol
Exact Mass451.14
IUPAC NameN-[5-[[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)-2,3,4,7-tetrahydroazepin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CC=C(C(F)(F)F)C[C@H](c3cc(C)nc4ncnn34)C2)s1
InChIInChI=1S/C19H20F3N7OS/c1-11-5-16(29-17(26-11)24-10-25-29)13-6-14(19(20,21)22)3-4-28(8-13)9-15-7-23-18(31-15)27-12(2)30/h3,5,7,10,13H,4,6,8-9H2,1-2H3,(H,23,27,30)/t13-/m0/s1
InChIKeyNUQWIPAHOCEUQX-ZDUSSCGKSA-N
XLogP3.33
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)-2,3,4,7-tetrahydroazepin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)-2,3,4,7-tetrahydroazepin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 146605247) is N-[5-[[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)-2,3,4,7-tetrahydroazepin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)-2,3,4,7-tetrahydroazepin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)-2,3,4,7-tetrahydroazepin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CC=C(C(F)(F)F)C[C@H](c3cc(C)nc4ncnn34)C2)s1.
What is the InChIKey of N-[5-[[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)-2,3,4,7-tetrahydroazepin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is NUQWIPAHOCEUQX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20F3N7OS/c1-11-5-16(29-17(26-11)24-10-25-29)13-6-14(19(20,21)22)3-4-28(8-13)9-15-7-23-18(31-15)27-12(2)30/h3,5,7,10,13H,4,6,8-9H2,1-2H3,(H,23,27,30)/t13-/m0/s1.
What are the key properties of N-[5-[[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)-2,3,4,7-tetrahydroazepin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)-2,3,4,7-tetrahydroazepin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 451.48 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)-2,3,4,7-tetrahydroazepin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 146605247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).