CID 89411750

C24H25BN2O3S — CID 89411750

IUPAC—
SMILES[B]c1ccc(COc2ccc(C)cc2-c2csc(N3CCC(CC(=O)OC)C3)n2)cc1
InChIInChI=1S/C24H25BN2O3S/c1-16-3-8-22(30-14-17-4-6-19(25)7-5-17)20(11-16)21-15-31-24(26-21)27-10-9-18(13-27)12-23(28)29-2/h3-8,11,15,18H,9-10,12-14H2,1-2H3
InChIKeyJWWSTWXZEMYQRF-UHFFFAOYSA-N
MW432.35 g/mol
LogP3.88
Rot. Bonds7

About CID 89411750

CID 89411750 (PubChem CID 89411750) has the molecular formula C24H25BN2O3S and a molecular weight of 432.35 g/mol.

Molecular Properties

Compound NameCID 89411750
PubChem CID89411750
Molecular FormulaC24H25BN2O3S
Molecular Weight432.35 g/mol
Exact Mass432.17
IUPAC Name—
SMILES[B]c1ccc(COc2ccc(C)cc2-c2csc(N3CCC(CC(=O)OC)C3)n2)cc1
InChIInChI=1S/C24H25BN2O3S/c1-16-3-8-22(30-14-17-4-6-19(25)7-5-17)20(11-16)21-15-31-24(26-21)27-10-9-18(13-27)12-23(28)29-2/h3-8,11,15,18H,9-10,12-14H2,1-2H3
InChIKeyJWWSTWXZEMYQRF-UHFFFAOYSA-N
XLogP3.88
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-[4-[2-[[2-amino-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methylpiperidine-4-carboxylic acid
CID 89411743
2-[1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]azetidin-3-yl]acetic acid
CID 71264819
ethyl 2-[1-[4-(2-hydroxy-5-methylphenyl)-1,3-thiazol-2-yl]azetidin-3-yl]acetate
CID 71264796
3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 71264854
1-[4-[2-[[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 71264608
1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperidine-4-carboxylic acid
CID 130212215
methyl (5R)-3-[4-[2-[[4-(azetidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
CID 130215072
methyl 3-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
CID 71264634
[4-[[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-piperidin-1-ylmethanone;formic acid
CID 144532205
3-[4-[2-[[4-(azetidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 71265099
(3R,4R)-3-ethoxy-1-[4-[2-[[2-(1-iodopentan-3-yl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 118686798
3-ethoxy-1-[4-[2-[(2-hexan-3-yl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carbaldehyde
CID 145004422

Frequently Asked Questions

What is the IUPAC name of CID 89411750?
The IUPAC name of CID 89411750 (CID 89411750) is not available.
What is the SMILES notation for CID 89411750?
The canonical SMILES for CID 89411750 is [B]c1ccc(COc2ccc(C)cc2-c2csc(N3CCC(CC(=O)OC)C3)n2)cc1.
What is the InChIKey of CID 89411750?
The InChIKey is JWWSTWXZEMYQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BN2O3S/c1-16-3-8-22(30-14-17-4-6-19(25)7-5-17)20(11-16)21-15-31-24(26-21)27-10-9-18(13-27)12-23(28)29-2/h3-8,11,15,18H,9-10,12-14H2,1-2H3.
What are the key properties of CID 89411750?
CID 89411750 has a molecular weight of 432.35 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89411750 is sourced from PubChem (CID 89411750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).