CID 145490778

C25H31LiN4O6S2 — CID 145490778

IUPAC—
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(=O)(=O)C4CC4)ccc3N2)=C(O)[C@H]2[C-]1[C@@H]1CC[C@H]2C1.[Li+]
InChIInChI=1S/C25H31N4O6S2.Li/c1-13(2)9-10-29-22-15-4-3-14(11-15)20(22)23(30)21(25(29)31)24-26-18-8-5-16(12-19(18)37(34,35)28-24)27-36(32,33)17-6-7-17;/h5,8,12-15,17,20,27,30H,3-4,6-7,9-11H2,1-2H3,(H,26,28);/q-1;+1/t14-,15+,20+;/m0./s1
InChIKeyUZWHAKSZBFNXLQ-WCYPKXHMSA-N
MW554.62 g/mol
LogP0.39
Rot. Bonds7

About CID 145490778

CID 145490778 (PubChem CID 145490778) has the molecular formula C25H31LiN4O6S2 and a molecular weight of 554.62 g/mol.

Molecular Properties

Compound NameCID 145490778
PubChem CID145490778
Molecular FormulaC25H31LiN4O6S2
Molecular Weight554.62 g/mol
Exact Mass554.18
IUPAC Name—
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(=O)(=O)C4CC4)ccc3N2)=C(O)[C@H]2[C-]1[C@@H]1CC[C@H]2C1.[Li+]
InChIInChI=1S/C25H31N4O6S2.Li/c1-13(2)9-10-29-22-15-4-3-14(11-15)20(22)23(30)21(25(29)31)24-26-18-8-5-16(12-19(18)37(34,35)28-24)27-36(32,33)17-6-7-17;/h5,8,12-15,17,20,27,30H,3-4,6-7,9-11H2,1-2H3,(H,26,28);/q-1;+1/t14-,15+,20+;/m0./s1
InChIKeyUZWHAKSZBFNXLQ-WCYPKXHMSA-N
XLogP0.39
TPSA145.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 145490778 with MolForge

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

Launch Full Analysis

Related Compounds

N-[3-[(2S,7R)-6-hydroxy-3-(3-methylbutyl)-4-oxo-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135976520
N-[3-[6-tert-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]cyclopropanesulfonamide
CID 135907846
CID 145490755
CID 145490755
N-[3-[2-hydroxy-1-(3-methylbutyl)-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]cyclopropanesulfonamide
CID 135927843
N-[3-[(2S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 136992865
N-[3-[(2S,7R)-6-hydroxy-3-[(3-methoxyphenyl)methyl]-4-oxo-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135887195
N-[3-[(2S,7R)-3-[(2-bromophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135887203
N-[3-[(2S,7R)-6-hydroxy-4-oxo-3-(thiophen-2-ylmethyl)-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135887233
N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135955970
N-[3-(4-hydroxy-2-oxo-1-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135955764
N-[3-[3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.1.02,7.09,11]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135887218
N-[3-[(2S,7R)-6-hydroxy-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135976527

Frequently Asked Questions

What is the IUPAC name of CID 145490778?
The IUPAC name of CID 145490778 (CID 145490778) is not available.
What is the SMILES notation for CID 145490778?
The canonical SMILES for CID 145490778 is CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(=O)(=O)C4CC4)ccc3N2)=C(O)[C@H]2[C-]1[C@@H]1CC[C@H]2C1.[Li+].
What is the InChIKey of CID 145490778?
The InChIKey is UZWHAKSZBFNXLQ-WCYPKXHMSA-N. The full InChI is InChI=1S/C25H31N4O6S2.Li/c1-13(2)9-10-29-22-15-4-3-14(11-15)20(22)23(30)21(25(29)31)24-26-18-8-5-16(12-19(18)37(34,35)28-24)27-36(32,33)17-6-7-17;/h5,8,12-15,17,20,27,30H,3-4,6-7,9-11H2,1-2H3,(H,26,28);/q-1;+1/t14-,15+,20+;/m0./s1.
What are the key properties of CID 145490778?
CID 145490778 has a molecular weight of 554.62 g/mol, XLogP of 0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145490778 is sourced from PubChem (CID 145490778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).