3-(1,3-benzothiazol-2-yl)-N-ethyl-2,3-dihydroxy-N-(2-methylpropyl)propanamide

C16H22N2O3S — CID 110014043

IUPAC3-(1,3-benzothiazol-2-yl)-N-ethyl-2,3-dihydroxy-N-(2-methylpropyl)propanamide
SMILESCCN(CC(C)C)C(=O)C(O)C(O)c1nc2ccccc2s1
InChIInChI=1S/C16H22N2O3S/c1-4-18(9-10(2)3)16(21)14(20)13(19)15-17-11-7-5-6-8-12(11)22-15/h5-8,10,13-14,19-20H,4,9H2,1-3H3
InChIKeyDDFIWDRZNPMURM-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.20
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-N-ethyl-2,3-dihydroxy-N-(2-methylpropyl)propanamide

3-(1,3-benzothiazol-2-yl)-N-ethyl-2,3-dihydroxy-N-(2-methylpropyl)propanamide (PubChem CID 110014043) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-ethyl-2,3-dihydroxy-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-ethyl-2,3-dihydroxy-N-(2-methylpropyl)propanamide
PubChem CID110014043
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-ethyl-2,3-dihydroxy-N-(2-methylpropyl)propanamide
SMILESCCN(CC(C)C)C(=O)C(O)C(O)c1nc2ccccc2s1
InChIInChI=1S/C16H22N2O3S/c1-4-18(9-10(2)3)16(21)14(20)13(19)15-17-11-7-5-6-8-12(11)22-15/h5-8,10,13-14,19-20H,4,9H2,1-3H3
InChIKeyDDFIWDRZNPMURM-UHFFFAOYSA-N
XLogP2.20
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-cyclobutyl-2,3-dihydroxy-N-methylpropanamide
CID 84598004
3-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydroxy-N-methylpropanamide
CID 110879959
3-(1,3-benzothiazol-2-yl)-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-prop-2-enylpropanamide
CID 112797382
3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide
CID 112797370
2-(1,3-benzothiazol-2-ylsulfanyl)-N,N-bis(2-methylpropyl)acetamide
CID 43853387
3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide
CID 110879660
(1S,2R)-1-(1,3-benzothiazol-2-yl)-2-methylbut-3-en-1-ol
CID 10856987
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-propylcyclopropyl)propanamide
CID 110016057
(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol
CID 95030552
3-(1,3-benzothiazol-2-yl)-N-(1-cyclohexylethyl)-2,3-dihydroxypropanamide
CID 110015940
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]propanamide
CID 167972838
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-thiophen-2-ylethyl)propanamide
CID 76695967

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-ethyl-2,3-dihydroxy-N-(2-methylpropyl)propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-ethyl-2,3-dihydroxy-N-(2-methylpropyl)propanamide (CID 110014043) is 3-(1,3-benzothiazol-2-yl)-N-ethyl-2,3-dihydroxy-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-ethyl-2,3-dihydroxy-N-(2-methylpropyl)propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-ethyl-2,3-dihydroxy-N-(2-methylpropyl)propanamide is CCN(CC(C)C)C(=O)C(O)C(O)c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-ethyl-2,3-dihydroxy-N-(2-methylpropyl)propanamide?
The InChIKey is DDFIWDRZNPMURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-4-18(9-10(2)3)16(21)14(20)13(19)15-17-11-7-5-6-8-12(11)22-15/h5-8,10,13-14,19-20H,4,9H2,1-3H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-ethyl-2,3-dihydroxy-N-(2-methylpropyl)propanamide?
3-(1,3-benzothiazol-2-yl)-N-ethyl-2,3-dihydroxy-N-(2-methylpropyl)propanamide has a molecular weight of 322.43 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-ethyl-2,3-dihydroxy-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 110014043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).