CID 174089453

C18H18B3FN2O4S — CID 174089453

IUPAC—
SMILES[B]C([B])([B])N1CCO[C@@H](COc2cc(C(=O)OC)c(F)c(-c3ncc(C)s3)c2)C1
InChIInChI=1S/C18H18B3FN2O4S/c1-10-7-23-16(29-10)13-5-11(6-14(15(13)22)17(25)26-2)28-9-12-8-24(3-4-27-12)18(19,20)21/h5-7,12H,3-4,8-9H2,1-2H3/t12-/m1/s1
InChIKeyMUIOWCYRCAUXQH-GFCCVEGCSA-N
MW409.85 g/mol
LogP1.24
Rot. Bonds6

About CID 174089453

CID 174089453 (PubChem CID 174089453) has the molecular formula C18H18B3FN2O4S and a molecular weight of 409.85 g/mol.

Molecular Properties

Compound NameCID 174089453
PubChem CID174089453
Molecular FormulaC18H18B3FN2O4S
Molecular Weight409.85 g/mol
Exact Mass410.13
IUPAC Name—
SMILES[B]C([B])([B])N1CCO[C@@H](COc2cc(C(=O)OC)c(F)c(-c3ncc(C)s3)c2)C1
InChIInChI=1S/C18H18B3FN2O4S/c1-10-7-23-16(29-10)13-5-11(6-14(15(13)22)17(25)26-2)28-9-12-8-24(3-4-27-12)18(19,20)21/h5-7,12H,3-4,8-9H2,1-2H3/t12-/m1/s1
InChIKeyMUIOWCYRCAUXQH-GFCCVEGCSA-N
XLogP1.24
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)benzoate
CID 163216916
methyl 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)benzoate
CID 170089062
3-(5-ethyl-1,3-thiazol-2-yl)-2-fluoro-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 163216909
2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 163216850
3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2R)-4-propan-2-ylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 121397576
methyl 5-[[4-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate
CID 3736387
tert-butyl 2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate
CID 175064761
2-fluoro-3-(5-methyl-1,3-thiazol-2-yl)-5-(2-oxabicyclo[2.1.1]hexan-1-ylmethoxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 163216922
tert-butyl (2S)-2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate
CID 138683658
N-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 121397391
3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-morpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 121397343
N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-(oxolan-2-ylmethoxy)benzamide
CID 134328164

Frequently Asked Questions

What is the IUPAC name of CID 174089453?
The IUPAC name of CID 174089453 (CID 174089453) is not available.
What is the SMILES notation for CID 174089453?
The canonical SMILES for CID 174089453 is [B]C([B])([B])N1CCO[C@@H](COc2cc(C(=O)OC)c(F)c(-c3ncc(C)s3)c2)C1.
What is the InChIKey of CID 174089453?
The InChIKey is MUIOWCYRCAUXQH-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18B3FN2O4S/c1-10-7-23-16(29-10)13-5-11(6-14(15(13)22)17(25)26-2)28-9-12-8-24(3-4-27-12)18(19,20)21/h5-7,12H,3-4,8-9H2,1-2H3/t12-/m1/s1.
What are the key properties of CID 174089453?
CID 174089453 has a molecular weight of 409.85 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174089453 is sourced from PubChem (CID 174089453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).