N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-[(2-methylpropan-2-yl)oxymethyl]benzamide

C20H22N2O3S — CID 11234067

IUPACN-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-[(2-methylpropan-2-yl)oxymethyl]benzamide
SMILESCC(C)(C)OCc1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1
InChIInChI=1S/C20H22N2O3S/c1-20(2,3)25-12-13-4-6-14(7-5-13)19(24)21-15-8-9-17-16(10-15)22-18(11-23)26-17/h4-10,23H,11-12H2,1-3H3,(H,21,24)
InChIKeyYYEDEYQFMRQOSE-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.36
Rot. Bonds5

About N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-[(2-methylpropan-2-yl)oxymethyl]benzamide

N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-[(2-methylpropan-2-yl)oxymethyl]benzamide (PubChem CID 11234067) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-[(2-methylpropan-2-yl)oxymethyl]benzamide.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-[(2-methylpropan-2-yl)oxymethyl]benzamide
PubChem CID11234067
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC NameN-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-[(2-methylpropan-2-yl)oxymethyl]benzamide
SMILESCC(C)(C)OCc1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1
InChIInChI=1S/C20H22N2O3S/c1-20(2,3)25-12-13-4-6-14(7-5-13)19(24)21-15-8-9-17-16(10-15)22-18(11-23)26-17/h4-10,23H,11-12H2,1-3H3,(H,21,24)
InChIKeyYYEDEYQFMRQOSE-UHFFFAOYSA-N
XLogP4.36
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(Ethoxymethyl)-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11163678
4-tert-butyl-N-[2-(1-hydroxyethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11210430
n-[2-(Hydroxymethyl)-1,3-benzothiazol-5-yl]-4-isopropoxybenzamide
CID 11233174
4-(tert-Butoxy)-N-(2-(hydroxymethyl)benzo[d]thiazol-5-yl)benzamide
CID 11314287
4-tert-Butyl-N-(2-hydroxymethyl-1,3-benzothiazol-5-yl)-benzamide
CID 11461948
n-[2-(Hydroxymethyl)-1,3-benzothiazol-5-yl]-4-isopropoxy-2-methylbenzamide
CID 11581212
4-Ethynyl-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11601992
n-[2-(Hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)benzamide
CID 11610007
3-tert-butoxy-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11696122
N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(morpholin-4-ylmethyl)benzamide
CID 11246068
1,3-Benzothiazol-2-ylmethyl benzoate
CID 1263576
2-[(benzyloxy)methyl]-N-hydroxy-1,3-benzothiazole-5-carboxamide
CID 129283388

Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-[(2-methylpropan-2-yl)oxymethyl]benzamide?
The IUPAC name of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-[(2-methylpropan-2-yl)oxymethyl]benzamide (CID 11234067) is N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-[(2-methylpropan-2-yl)oxymethyl]benzamide.
What is the SMILES notation for N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-[(2-methylpropan-2-yl)oxymethyl]benzamide?
The canonical SMILES for N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-[(2-methylpropan-2-yl)oxymethyl]benzamide is CC(C)(C)OCc1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1.
What is the InChIKey of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-[(2-methylpropan-2-yl)oxymethyl]benzamide?
The InChIKey is YYEDEYQFMRQOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-20(2,3)25-12-13-4-6-14(7-5-13)19(24)21-15-8-9-17-16(10-15)22-18(11-23)26-17/h4-10,23H,11-12H2,1-3H3,(H,21,24).
What are the key properties of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-[(2-methylpropan-2-yl)oxymethyl]benzamide?
N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-[(2-methylpropan-2-yl)oxymethyl]benzamide has a molecular weight of 370.47 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-[(2-methylpropan-2-yl)oxymethyl]benzamide is sourced from PubChem (CID 11234067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).