N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C24H27F6N5O6S — CID 73099359

IUPACN-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1cccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N5O2S.2C2HF3O2/c26-18(17-4-2-12-28-17)22-8-11-24-9-5-20(6-10-24)19(27)23-15-25(20)14-16-3-1-7-21-13-16;2*3-2(4,5)1(6)7/h1-4,7,12-13H,5-6,8-11,14-15H2,(H,22,26)(H,23,27);2*(H,6,7)
InChIKeyKIAGFONSFSMVOP-UHFFFAOYSA-N
MW627.56 g/mol
LogP2.56
Rot. Bonds6

About N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 73099359) has the molecular formula C24H27F6N5O6S and a molecular weight of 627.56 g/mol. Its IUPAC name is N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID73099359
Molecular FormulaC24H27F6N5O6S
Molecular Weight627.56 g/mol
Exact Mass627.16
IUPAC NameN-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1cccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N5O2S.2C2HF3O2/c26-18(17-4-2-12-28-17)22-8-11-24-9-5-20(6-10-24)19(27)23-15-25(20)14-16-3-1-7-21-13-16;2*3-2(4,5)1(6)7/h1-4,7,12-13H,5-6,8-11,14-15H2,(H,22,26)(H,23,27);2*(H,6,7)
InChIKeyKIAGFONSFSMVOP-UHFFFAOYSA-N
XLogP2.56
TPSA152.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.56
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 73099359) is N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1cccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KIAGFONSFSMVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S.2C2HF3O2/c26-18(17-4-2-12-28-17)22-8-11-24-9-5-20(6-10-24)19(27)23-15-25(20)14-16-3-1-7-21-13-16;2*3-2(4,5)1(6)7/h1-4,7,12-13H,5-6,8-11,14-15H2,(H,22,26)(H,23,27);2*(H,6,7).
What are the key properties of N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 627.56 g/mol, XLogP of 2.56, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 73099359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).