CID 154668096

C22H24BN4O4S — CID 154668096

IUPAC—
SMILESC[B]n1ccc(C(=O)NC(COC)C(=O)Nc2nc(-c3cccc(C4COC4)c3)cs2)c1
InChIInChI=1S/C22H24BN4O4S/c1-23-27-7-6-16(9-27)20(28)24-18(12-30-2)21(29)26-22-25-19(13-32-22)15-5-3-4-14(8-15)17-10-31-11-17/h3-9,13,17-18H,10-12H2,1-2H3,(H,24,28)(H,25,26,29)
InChIKeyBTKYXVWIRBZDMH-UHFFFAOYSA-N
MW451.34 g/mol
LogP2.62
Rot. Bonds9

About CID 154668096

CID 154668096 (PubChem CID 154668096) has the molecular formula C22H24BN4O4S and a molecular weight of 451.34 g/mol.

Molecular Properties

Compound NameCID 154668096
PubChem CID154668096
Molecular FormulaC22H24BN4O4S
Molecular Weight451.34 g/mol
Exact Mass451.16
IUPAC Name—
SMILESC[B]n1ccc(C(=O)NC(COC)C(=O)Nc2nc(-c3cccc(C4COC4)c3)cs2)c1
InChIInChI=1S/C22H24BN4O4S/c1-23-27-7-6-16(9-27)20(28)24-18(12-30-2)21(29)26-22-25-19(13-32-22)15-5-3-4-14(8-15)17-10-31-11-17/h3-9,13,17-18H,10-12H2,1-2H3,(H,24,28)(H,25,26,29)
InChIKeyBTKYXVWIRBZDMH-UHFFFAOYSA-N
XLogP2.62
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 154668096 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

CID 154669490
CID 154669490
CID 154669441
CID 154669441
CID 154667820
CID 154667820
CID 154667701
CID 154667701
N-[(2S)-1-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
CID 154667863
[3-[[3-methoxy-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamoyl]pyrrol-1-yl]-methyl-oxoazanium
CID 154668536
N-[(2R)-3-methoxy-1-[[4-[3-(2-methoxy-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-methylsulfinylpyrrole-3-carboxamide
CID 154667674
CID 154668415
CID 154668415
1-tert-butyl-N-[(2S)-1-[[4-[3-[(6E,8Z)-4,5-dihydro-3H-azonin-7-yl]phenyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide
CID 154669359
1-methyl-N-[4-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]pentan-2-yl]pyrrole-3-carboxamide
CID 155036882
1-tert-butyl-N-[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide
CID 154668322
3-[[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrole-1-sulfinate
CID 170280127

Frequently Asked Questions

What is the IUPAC name of CID 154668096?
The IUPAC name of CID 154668096 (CID 154668096) is not available.
What is the SMILES notation for CID 154668096?
The canonical SMILES for CID 154668096 is C[B]n1ccc(C(=O)NC(COC)C(=O)Nc2nc(-c3cccc(C4COC4)c3)cs2)c1.
What is the InChIKey of CID 154668096?
The InChIKey is BTKYXVWIRBZDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BN4O4S/c1-23-27-7-6-16(9-27)20(28)24-18(12-30-2)21(29)26-22-25-19(13-32-22)15-5-3-4-14(8-15)17-10-31-11-17/h3-9,13,17-18H,10-12H2,1-2H3,(H,24,28)(H,25,26,29).
What are the key properties of CID 154668096?
CID 154668096 has a molecular weight of 451.34 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154668096 is sourced from PubChem (CID 154668096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).