CID 154669441

C26H29BN5O3S — CID 154669441

IUPAC—
SMILESC=C(/C=C\N=C\CC)c1cccc(-c2csc(NC(=O)C(COC)NC(=O)c3ccn([B]C)c3)n2)c1
InChIInChI=1S/C26H29BN5O3S/c1-5-11-28-12-9-18(2)19-7-6-8-20(14-19)23-17-36-26(30-23)31-25(34)22(16-35-4)29-24(33)21-10-13-32(15-21)27-3/h6-15,17,22H,2,5,16H2,1,3-4H3,(H,29,33)(H,30,31,34)/b12-9-,28-11+
InChIKeyJEQZKNUPRRSMGX-UVJAWKRXSA-N
MW502.43 g/mol
LogP4.52
Rot. Bonds12

About CID 154669441

CID 154669441 (PubChem CID 154669441) has the molecular formula C26H29BN5O3S and a molecular weight of 502.43 g/mol.

Molecular Properties

Compound NameCID 154669441
PubChem CID154669441
Molecular FormulaC26H29BN5O3S
Molecular Weight502.43 g/mol
Exact Mass502.21
IUPAC Name—
SMILESC=C(/C=C\N=C\CC)c1cccc(-c2csc(NC(=O)C(COC)NC(=O)c3ccn([B]C)c3)n2)c1
InChIInChI=1S/C26H29BN5O3S/c1-5-11-28-12-9-18(2)19-7-6-8-20(14-19)23-17-36-26(30-23)31-25(34)22(16-35-4)29-24(33)21-10-13-32(15-21)27-3/h6-15,17,22H,2,5,16H2,1,3-4H3,(H,29,33)(H,30,31,34)/b12-9-,28-11+
InChIKeyJEQZKNUPRRSMGX-UVJAWKRXSA-N
XLogP4.52
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.43
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

CID 154669490
CID 154669490
CID 154668096
CID 154668096
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 154669632
CID 154669632
CID 154668415
CID 154668415
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
N-[(2S)-3-methoxy-1-[[4-[3-(1-methylpyrazol-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-3-propylcyclopenta-1,4-diene-1-carboxamide
CID 155037412
[1-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid
CID 155026659

Frequently Asked Questions

What is the IUPAC name of CID 154669441?
The IUPAC name of CID 154669441 (CID 154669441) is not available.
What is the SMILES notation for CID 154669441?
The canonical SMILES for CID 154669441 is C=C(/C=C\N=C\CC)c1cccc(-c2csc(NC(=O)C(COC)NC(=O)c3ccn([B]C)c3)n2)c1.
What is the InChIKey of CID 154669441?
The InChIKey is JEQZKNUPRRSMGX-UVJAWKRXSA-N. The full InChI is InChI=1S/C26H29BN5O3S/c1-5-11-28-12-9-18(2)19-7-6-8-20(14-19)23-17-36-26(30-23)31-25(34)22(16-35-4)29-24(33)21-10-13-32(15-21)27-3/h6-15,17,22H,2,5,16H2,1,3-4H3,(H,29,33)(H,30,31,34)/b12-9-,28-11+.
What are the key properties of CID 154669441?
CID 154669441 has a molecular weight of 502.43 g/mol, XLogP of 4.52, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154669441 is sourced from PubChem (CID 154669441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).