N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-1-oxidopyridin-1-ium-3-carboxamide

C22H18N6O2S — CID 69310970

IUPACN-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESC[C@H](NC(=O)c1ccc[n+]([O-])c1)c1cccc(-c2nc3c(ncc4ncn(C)c43)s2)c1
InChIInChI=1S/C22H18N6O2S/c1-13(25-20(29)16-7-4-8-28(30)11-16)14-5-3-6-15(9-14)21-26-18-19-17(24-12-27(19)2)10-23-22(18)31-21/h3-13H,1-2H3,(H,25,29)/t13-/m0/s1
InChIKeyDYBCSHAVTHTWCV-ZDUSSCGKSA-N
MW430.49 g/mol
LogP3.37
Rot. Bonds4

About N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-1-oxidopyridin-1-ium-3-carboxamide

N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 69310970) has the molecular formula C22H18N6O2S and a molecular weight of 430.49 g/mol. Its IUPAC name is N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID69310970
Molecular FormulaC22H18N6O2S
Molecular Weight430.49 g/mol
Exact Mass430.12
IUPAC NameN-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESC[C@H](NC(=O)c1ccc[n+]([O-])c1)c1cccc(-c2nc3c(ncc4ncn(C)c43)s2)c1
InChIInChI=1S/C22H18N6O2S/c1-13(25-20(29)16-7-4-8-28(30)11-16)14-5-3-6-15(9-14)21-26-18-19-17(24-12-27(19)2)10-23-22(18)31-21/h3-13H,1-2H3,(H,25,29)/t13-/m0/s1
InChIKeyDYBCSHAVTHTWCV-ZDUSSCGKSA-N
XLogP3.37
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-1-oxidopyridin-1-ium-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-1-oxidopyridin-1-ium-3-carboxamide (CID 69310970) is N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-1-oxidopyridin-1-ium-3-carboxamide is C[C@H](NC(=O)c1ccc[n+]([O-])c1)c1cccc(-c2nc3c(ncc4ncn(C)c43)s2)c1.
What is the InChIKey of N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is DYBCSHAVTHTWCV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H18N6O2S/c1-13(25-20(29)16-7-4-8-28(30)11-16)14-5-3-6-15(9-14)21-26-18-19-17(24-12-27(19)2)10-23-22(18)31-21/h3-13H,1-2H3,(H,25,29)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-1-oxidopyridin-1-ium-3-carboxamide?
N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 430.49 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 69310970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).