6-(4-aminobutyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H33F6N5O7S — CID 86664149

IUPAC6-(4-aminobutyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCNc1nc(CCCCN)ccc1C(=O)NCCN1CCS(=O)(=O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H31N5O3S.2C2HF3O2/c1-2-20-17-16(7-6-15(22-17)5-3-4-8-19)18(24)21-9-10-23-11-13-27(25,26)14-12-23;2*3-2(4,5)1(6)7/h6-7H,2-5,8-14,19H2,1H3,(H,20,22)(H,21,24);2*(H,6,7)
InChIKeyMGKHMJMUHDGKRJ-UHFFFAOYSA-N
MW625.59 g/mol
LogP1.52
Rot. Bonds10

About 6-(4-aminobutyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

6-(4-aminobutyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86664149) has the molecular formula C22H33F6N5O7S and a molecular weight of 625.59 g/mol. Its IUPAC name is 6-(4-aminobutyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-(4-aminobutyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID86664149
Molecular FormulaC22H33F6N5O7S
Molecular Weight625.59 g/mol
Exact Mass625.20
IUPAC Name6-(4-aminobutyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCNc1nc(CCCCN)ccc1C(=O)NCCN1CCS(=O)(=O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H31N5O3S.2C2HF3O2/c1-2-20-17-16(7-6-15(22-17)5-3-4-8-19)18(24)21-9-10-23-11-13-27(25,26)14-12-23;2*3-2(4,5)1(6)7/h6-7H,2-5,8-14,19H2,1H3,(H,20,22)(H,21,24);2*(H,6,7)
InChIKeyMGKHMJMUHDGKRJ-UHFFFAOYSA-N
XLogP1.52
TPSA192.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.59
LogP ≤ 51.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminobutyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-(4-aminobutyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 86664149) is 6-(4-aminobutyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-(4-aminobutyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-(4-aminobutyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCNc1nc(CCCCN)ccc1C(=O)NCCN1CCS(=O)(=O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(4-aminobutyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MGKHMJMUHDGKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3S.2C2HF3O2/c1-2-20-17-16(7-6-15(22-17)5-3-4-8-19)18(24)21-9-10-23-11-13-27(25,26)14-12-23;2*3-2(4,5)1(6)7/h6-7H,2-5,8-14,19H2,1H3,(H,20,22)(H,21,24);2*(H,6,7).
What are the key properties of 6-(4-aminobutyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
6-(4-aminobutyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 625.59 g/mol, XLogP of 1.52, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminobutyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86664149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).