N-[2-(methylamino)ethyl]-1-oxido-N-[1-[4-oxo-3-(1,3-thiazol-5-ylmethyl)furo[2,3-d]pyrimidin-2-yl]propyl]pyridin-1-ium-4-carboxamide

C22H24N6O4S — CID 118421545

IUPACN-[2-(methylamino)ethyl]-1-oxido-N-[1-[4-oxo-3-(1,3-thiazol-5-ylmethyl)furo[2,3-d]pyrimidin-2-yl]propyl]pyridin-1-ium-4-carboxamide
SMILESCCC(c1nc2occc2c(=O)n1Cc1cncs1)N(CCNC)C(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C22H24N6O4S/c1-3-18(27(10-7-23-2)21(29)15-4-8-26(31)9-5-15)19-25-20-17(6-11-32-20)22(30)28(19)13-16-12-24-14-33-16/h4-6,8-9,11-12,14,18,23H,3,7,10,13H2,1-2H3
InChIKeyJXYRXONBYPQQIL-UHFFFAOYSA-N
MW468.54 g/mol
LogP1.94
Rot. Bonds9

About N-[2-(methylamino)ethyl]-1-oxido-N-[1-[4-oxo-3-(1,3-thiazol-5-ylmethyl)furo[2,3-d]pyrimidin-2-yl]propyl]pyridin-1-ium-4-carboxamide

N-[2-(methylamino)ethyl]-1-oxido-N-[1-[4-oxo-3-(1,3-thiazol-5-ylmethyl)furo[2,3-d]pyrimidin-2-yl]propyl]pyridin-1-ium-4-carboxamide (PubChem CID 118421545) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-1-oxido-N-[1-[4-oxo-3-(1,3-thiazol-5-ylmethyl)furo[2,3-d]pyrimidin-2-yl]propyl]pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-1-oxido-N-[1-[4-oxo-3-(1,3-thiazol-5-ylmethyl)furo[2,3-d]pyrimidin-2-yl]propyl]pyridin-1-ium-4-carboxamide
PubChem CID118421545
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC NameN-[2-(methylamino)ethyl]-1-oxido-N-[1-[4-oxo-3-(1,3-thiazol-5-ylmethyl)furo[2,3-d]pyrimidin-2-yl]propyl]pyridin-1-ium-4-carboxamide
SMILESCCC(c1nc2occc2c(=O)n1Cc1cncs1)N(CCNC)C(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C22H24N6O4S/c1-3-18(27(10-7-23-2)21(29)15-4-8-26(31)9-5-15)19-25-20-17(6-11-32-20)22(30)28(19)13-16-12-24-14-33-16/h4-6,8-9,11-12,14,18,23H,3,7,10,13H2,1-2H3
InChIKeyJXYRXONBYPQQIL-UHFFFAOYSA-N
XLogP1.94
TPSA120.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[2-(methylamino)ethyl]-1-oxido-N-[1-[4-oxo-3-(1,3-thiazol-5-ylmethyl)furo[2,3-d]pyrimidin-2-yl]propyl]pyridin-1-ium-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]-1-oxido-N-[1-[4-oxo-3-(1,3-thiazol-5-ylmethyl)furo[2,3-d]pyrimidin-2-yl]propyl]pyridin-1-ium-4-carboxamide?
The IUPAC name of N-[2-(methylamino)ethyl]-1-oxido-N-[1-[4-oxo-3-(1,3-thiazol-5-ylmethyl)furo[2,3-d]pyrimidin-2-yl]propyl]pyridin-1-ium-4-carboxamide (CID 118421545) is N-[2-(methylamino)ethyl]-1-oxido-N-[1-[4-oxo-3-(1,3-thiazol-5-ylmethyl)furo[2,3-d]pyrimidin-2-yl]propyl]pyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[2-(methylamino)ethyl]-1-oxido-N-[1-[4-oxo-3-(1,3-thiazol-5-ylmethyl)furo[2,3-d]pyrimidin-2-yl]propyl]pyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[2-(methylamino)ethyl]-1-oxido-N-[1-[4-oxo-3-(1,3-thiazol-5-ylmethyl)furo[2,3-d]pyrimidin-2-yl]propyl]pyridin-1-ium-4-carboxamide is CCC(c1nc2occc2c(=O)n1Cc1cncs1)N(CCNC)C(=O)c1cc[n+]([O-])cc1.
What is the InChIKey of N-[2-(methylamino)ethyl]-1-oxido-N-[1-[4-oxo-3-(1,3-thiazol-5-ylmethyl)furo[2,3-d]pyrimidin-2-yl]propyl]pyridin-1-ium-4-carboxamide?
The InChIKey is JXYRXONBYPQQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-3-18(27(10-7-23-2)21(29)15-4-8-26(31)9-5-15)19-25-20-17(6-11-32-20)22(30)28(19)13-16-12-24-14-33-16/h4-6,8-9,11-12,14,18,23H,3,7,10,13H2,1-2H3.
What are the key properties of N-[2-(methylamino)ethyl]-1-oxido-N-[1-[4-oxo-3-(1,3-thiazol-5-ylmethyl)furo[2,3-d]pyrimidin-2-yl]propyl]pyridin-1-ium-4-carboxamide?
N-[2-(methylamino)ethyl]-1-oxido-N-[1-[4-oxo-3-(1,3-thiazol-5-ylmethyl)furo[2,3-d]pyrimidin-2-yl]propyl]pyridin-1-ium-4-carboxamide has a molecular weight of 468.54 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]-1-oxido-N-[1-[4-oxo-3-(1,3-thiazol-5-ylmethyl)furo[2,3-d]pyrimidin-2-yl]propyl]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 118421545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).