CID 89305752

C22H18BN5OS — CID 89305752

IUPAC—
SMILES[B]c1ccc(NC(=O)Nc2ccc(C)c(Nc3nc(-c4cccnc4)cs3)c2)cc1
InChIInChI=1S/C22H18BN5OS/c1-14-4-7-18(26-21(29)25-17-8-5-16(23)6-9-17)11-19(14)27-22-28-20(13-30-22)15-3-2-10-24-12-15/h2-13H,1H3,(H,27,28)(H2,25,26,29)
InChIKeyRJEFODMFVZNJQR-UHFFFAOYSA-N
MW411.30 g/mol
LogP4.69
Rot. Bonds5

About CID 89305752

CID 89305752 (PubChem CID 89305752) has the molecular formula C22H18BN5OS and a molecular weight of 411.30 g/mol.

Molecular Properties

Compound NameCID 89305752
PubChem CID89305752
Molecular FormulaC22H18BN5OS
Molecular Weight411.30 g/mol
Exact Mass411.13
IUPAC Name—
SMILES[B]c1ccc(NC(=O)Nc2ccc(C)c(Nc3nc(-c4cccnc4)cs3)c2)cc1
InChIInChI=1S/C22H18BN5OS/c1-14-4-7-18(26-21(29)25-17-8-5-16(23)6-9-17)11-19(14)27-22-28-20(13-30-22)15-3-2-10-24-12-15/h2-13H,1H3,(H,27,28)(H2,25,26,29)
InChIKeyRJEFODMFVZNJQR-UHFFFAOYSA-N
XLogP4.69
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea
CID 10432011
1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(3,4,5-trimethylphenyl)urea
CID 57473566
1-(2-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-(2-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea
CID 158018079
4-hydroxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(thiophen-2-ylcarbamoylamino)benzamide
CID 158889190
3-fluoro-4-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 59651304
4-(hydroxymethyl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 10319726
1-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]cyclohexane-1-carboxamide
CID 59789377
(Z)-2-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-phenylprop-2-enamide
CID 153245059
N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-propan-2-yloxybenzamide
CID 10478636
4-methyl-N-(1-methylindol-6-yl)-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
CID 59662707
1,3-benzodioxol-5-yl N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamate
CID 87797394
4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11385486

Frequently Asked Questions

What is the IUPAC name of CID 89305752?
The IUPAC name of CID 89305752 (CID 89305752) is not available.
What is the SMILES notation for CID 89305752?
The canonical SMILES for CID 89305752 is [B]c1ccc(NC(=O)Nc2ccc(C)c(Nc3nc(-c4cccnc4)cs3)c2)cc1.
What is the InChIKey of CID 89305752?
The InChIKey is RJEFODMFVZNJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BN5OS/c1-14-4-7-18(26-21(29)25-17-8-5-16(23)6-9-17)11-19(14)27-22-28-20(13-30-22)15-3-2-10-24-12-15/h2-13H,1H3,(H,27,28)(H2,25,26,29).
What are the key properties of CID 89305752?
CID 89305752 has a molecular weight of 411.30 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89305752 is sourced from PubChem (CID 89305752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).