N-(1,3-benzothiazol-2-yl)-2-[2-hydroxypropyl(propan-2-yl)amino]-N-methylacetamide

C16H23N3O2S — CID 111496378

IUPACN-(1,3-benzothiazol-2-yl)-2-[2-hydroxypropyl(propan-2-yl)amino]-N-methylacetamide
SMILESCC(O)CN(CC(=O)N(C)c1nc2ccccc2s1)C(C)C
InChIInChI=1S/C16H23N3O2S/c1-11(2)19(9-12(3)20)10-15(21)18(4)16-17-13-7-5-6-8-14(13)22-16/h5-8,11-12,20H,9-10H2,1-4H3
InChIKeyGURQKYWGAMJUBC-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.35
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-2-[2-hydroxypropyl(propan-2-yl)amino]-N-methylacetamide

N-(1,3-benzothiazol-2-yl)-2-[2-hydroxypropyl(propan-2-yl)amino]-N-methylacetamide (PubChem CID 111496378) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[2-hydroxypropyl(propan-2-yl)amino]-N-methylacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[2-hydroxypropyl(propan-2-yl)amino]-N-methylacetamide
PubChem CID111496378
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[2-hydroxypropyl(propan-2-yl)amino]-N-methylacetamide
SMILESCC(O)CN(CC(=O)N(C)c1nc2ccccc2s1)C(C)C
InChIInChI=1S/C16H23N3O2S/c1-11(2)19(9-12(3)20)10-15(21)18(4)16-17-13-7-5-6-8-14(13)22-16/h5-8,11-12,20H,9-10H2,1-4H3
InChIKeyGURQKYWGAMJUBC-UHFFFAOYSA-N
XLogP2.35
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-N-methylpropanamide
CID 34256400
2-[1,3-benzothiazol-2-yl(methyl)amino]-N-methoxy-N-methylacetamide
CID 90605517
3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid
CID 60829716
2-[1,3-benzothiazol-2-yl(methyl)amino]-N,N-dipropylacetamide
CID 90605326
N-(1,3-benzothiazol-2-yl)-2-[1-(2,4-dichlorophenyl)ethylamino]-N-methylacetamide
CID 78896437
trans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide
CID 34248200
N-(1,3-benzothiazol-2-yl)-3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
CID 84586908
N-(1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide
CID 34256508
N-(1,3-benzothiazol-2-yl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 34252201
N-(1,3-benzothiazol-2-yl)-2-iodo-N-methylbenzamide
CID 34247695
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,2-diphenylacetamide
CID 7294703
N-(1,3-benzothiazol-2-yl)-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 34253736

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[2-hydroxypropyl(propan-2-yl)amino]-N-methylacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[2-hydroxypropyl(propan-2-yl)amino]-N-methylacetamide (CID 111496378) is N-(1,3-benzothiazol-2-yl)-2-[2-hydroxypropyl(propan-2-yl)amino]-N-methylacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[2-hydroxypropyl(propan-2-yl)amino]-N-methylacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[2-hydroxypropyl(propan-2-yl)amino]-N-methylacetamide is CC(O)CN(CC(=O)N(C)c1nc2ccccc2s1)C(C)C.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[2-hydroxypropyl(propan-2-yl)amino]-N-methylacetamide?
The InChIKey is GURQKYWGAMJUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-11(2)19(9-12(3)20)10-15(21)18(4)16-17-13-7-5-6-8-14(13)22-16/h5-8,11-12,20H,9-10H2,1-4H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[2-hydroxypropyl(propan-2-yl)amino]-N-methylacetamide?
N-(1,3-benzothiazol-2-yl)-2-[2-hydroxypropyl(propan-2-yl)amino]-N-methylacetamide has a molecular weight of 321.45 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[2-hydroxypropyl(propan-2-yl)amino]-N-methylacetamide is sourced from PubChem (CID 111496378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).