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

C23H26N2O4S2 — CID 55687899

IUPACN-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(3-phenylpropylsulfonyl)acetamide
SMILESO=C(CS(=O)(=O)CCCc1ccccc1)N(CC1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C23H26N2O4S2/c26-22(17-31(27,28)15-7-10-18-8-2-1-3-9-18)25(16-19-11-6-14-29-19)23-24-20-12-4-5-13-21(20)30-23/h1-5,8-9,12-13,19H,6-7,10-11,14-17H2
InChIKeyVHIIVVPXRJZAII-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.86
Rot. Bonds9

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

N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(3-phenylpropylsulfonyl)acetamide (PubChem CID 55687899) has the molecular formula C23H26N2O4S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(3-phenylpropylsulfonyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(3-phenylpropylsulfonyl)acetamide
PubChem CID55687899
Molecular FormulaC23H26N2O4S2
Molecular Weight458.61 g/mol
Exact Mass458.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(3-phenylpropylsulfonyl)acetamide
SMILESO=C(CS(=O)(=O)CCCc1ccccc1)N(CC1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C23H26N2O4S2/c26-22(17-31(27,28)15-7-10-18-8-2-1-3-9-18)25(16-19-11-6-14-29-19)23-24-20-12-4-5-13-21(20)30-23/h1-5,8-9,12-13,19H,6-7,10-11,14-17H2
InChIKeyVHIIVVPXRJZAII-UHFFFAOYSA-N
XLogP3.86
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-phenylmethoxypropanamide
CID 60546138
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 26115916
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]-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
N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 35770350
N-(1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8720144
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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(3-phenylpropylsulfonyl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(3-phenylpropylsulfonyl)acetamide (CID 55687899) is N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(3-phenylpropylsulfonyl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(3-phenylpropylsulfonyl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(3-phenylpropylsulfonyl)acetamide is O=C(CS(=O)(=O)CCCc1ccccc1)N(CC1CCCO1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(3-phenylpropylsulfonyl)acetamide?
The InChIKey is VHIIVVPXRJZAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S2/c26-22(17-31(27,28)15-7-10-18-8-2-1-3-9-18)25(16-19-11-6-14-29-19)23-24-20-12-4-5-13-21(20)30-23/h1-5,8-9,12-13,19H,6-7,10-11,14-17H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(3-phenylpropylsulfonyl)acetamide?
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(3-phenylpropylsulfonyl)acetamide has a molecular weight of 458.61 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(3-phenylpropylsulfonyl)acetamide is sourced from PubChem (CID 55687899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).