N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-phenylmethoxypropanamide

C22H24N2O3S — CID 60546138

IUPACN-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-phenylmethoxypropanamide
SMILESO=C(CCOCc1ccccc1)N(CC1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C22H24N2O3S/c25-21(12-14-26-16-17-7-2-1-3-8-17)24(15-18-9-6-13-27-18)22-23-19-10-4-5-11-20(19)28-22/h1-5,7-8,10-11,18H,6,9,12-16H2
InChIKeyXUPCFLFWSJNALN-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.42
Rot. Bonds8

About N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-phenylmethoxypropanamide

N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-phenylmethoxypropanamide (PubChem CID 60546138) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-phenylmethoxypropanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-phenylmethoxypropanamide
PubChem CID60546138
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-phenylmethoxypropanamide
SMILESO=C(CCOCc1ccccc1)N(CC1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C22H24N2O3S/c25-21(12-14-26-16-17-7-2-1-3-8-17)24(15-18-9-6-13-27-18)22-23-19-10-4-5-11-20(19)28-22/h1-5,7-8,10-11,18H,6,9,12-16H2
InChIKeyXUPCFLFWSJNALN-UHFFFAOYSA-N
XLogP4.42
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8023198
N-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2522203
N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]furan-2-carboxamide
CID 4803455
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 46823516
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 26115916
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(3-phenylpropylsulfonyl)acetamide
CID 55687899
N-(1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8720144
N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 42906762
N-(1,3-benzothiazol-2-yl)-2-(2-chlorophenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4813469
N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)butanamide
CID 4790683
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 51923609
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534762

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-phenylmethoxypropanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-phenylmethoxypropanamide (CID 60546138) is N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-phenylmethoxypropanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-phenylmethoxypropanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-phenylmethoxypropanamide is O=C(CCOCc1ccccc1)N(CC1CCCO1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-phenylmethoxypropanamide?
The InChIKey is XUPCFLFWSJNALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c25-21(12-14-26-16-17-7-2-1-3-8-17)24(15-18-9-6-13-27-18)22-23-19-10-4-5-11-20(19)28-22/h1-5,7-8,10-11,18H,6,9,12-16H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-phenylmethoxypropanamide?
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-phenylmethoxypropanamide has a molecular weight of 396.51 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-phenylmethoxypropanamide is sourced from PubChem (CID 60546138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).