N-[2-(dimethylamino)ethyl]-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C24H33F6N7O5S — CID 155844040

IUPACN-[2-(dimethylamino)ethyl]-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncsc1CN1CCC2(CCc3nnc(C(=O)NCCN(C)C)n3C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N7OS.2C2HF3O2/c1-15-16(29-14-22-15)12-26-9-6-20(7-10-26)5-4-17-23-24-18(27(17)13-20)19(28)21-8-11-25(2)3;2*3-2(4,5)1(6)7/h14H,4-13H2,1-3H3,(H,21,28);2*(H,6,7)
InChIKeyNUCNMHPONGUCOP-UHFFFAOYSA-N
MW645.63 g/mol
LogP2.83
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[2-(dimethylamino)ethyl]-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155844040) has the molecular formula C24H33F6N7O5S and a molecular weight of 645.63 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155844040
Molecular FormulaC24H33F6N7O5S
Molecular Weight645.63 g/mol
Exact Mass645.22
IUPAC NameN-[2-(dimethylamino)ethyl]-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncsc1CN1CCC2(CCc3nnc(C(=O)NCCN(C)C)n3C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N7OS.2C2HF3O2/c1-15-16(29-14-22-15)12-26-9-6-20(7-10-26)5-4-17-23-24-18(27(17)13-20)19(28)21-8-11-25(2)3;2*3-2(4,5)1(6)7/h14H,4-13H2,1-3H3,(H,21,28);2*(H,6,7)
InChIKeyNUCNMHPONGUCOP-UHFFFAOYSA-N
XLogP2.83
TPSA153.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.63
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[2-(dimethylamino)ethyl]-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-(dimethylamino)ethyl]-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155844040) is N-[2-(dimethylamino)ethyl]-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1ncsc1CN1CCC2(CCc3nnc(C(=O)NCCN(C)C)n3C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NUCNMHPONGUCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7OS.2C2HF3O2/c1-15-16(29-14-22-15)12-26-9-6-20(7-10-26)5-4-17-23-24-18(27(17)13-20)19(28)21-8-11-25(2)3;2*3-2(4,5)1(6)7/h14H,4-13H2,1-3H3,(H,21,28);2*(H,6,7).
What are the key properties of N-[2-(dimethylamino)ethyl]-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[2-(dimethylamino)ethyl]-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 645.63 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155844040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).