1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-ethoxypropyl)-1-methylurea

C16H23N3O2S — CID 94515003

IUPAC1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-ethoxypropyl)-1-methylurea
SMILESCCOCCCNC(=O)N(C)[C@H](C)c1nc2ccccc2s1
InChIInChI=1S/C16H23N3O2S/c1-4-21-11-7-10-17-16(20)19(3)12(2)15-18-13-8-5-6-9-14(13)22-15/h5-6,8-9,12H,4,7,10-11H2,1-3H3,(H,17,20)/t12-/m1/s1
InChIKeyJHGSFKSJNCTCCK-GFCCVEGCSA-N
MW321.45 g/mol
LogP3.43
Rot. Bonds7

About 1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-ethoxypropyl)-1-methylurea

1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-ethoxypropyl)-1-methylurea (PubChem CID 94515003) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-ethoxypropyl)-1-methylurea.

Molecular Properties

Compound Name1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-ethoxypropyl)-1-methylurea
PubChem CID94515003
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-ethoxypropyl)-1-methylurea
SMILESCCOCCCNC(=O)N(C)[C@H](C)c1nc2ccccc2s1
InChIInChI=1S/C16H23N3O2S/c1-4-21-11-7-10-17-16(20)19(3)12(2)15-18-13-8-5-6-9-14(13)22-15/h5-6,8-9,12H,4,7,10-11H2,1-3H3,(H,17,20)/t12-/m1/s1
InChIKeyJHGSFKSJNCTCCK-GFCCVEGCSA-N
XLogP3.43
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid
CID 122019319
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-propoxyphenoxy)acetamide
CID 9468803
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenoxy)acetamide
CID 9415667
ethyl N-[4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylcarbamoyl]phenyl]carbamate
CID 9469564
2-(2-acetamidophenoxy)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
CID 9416452
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 9468827
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 9262345
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride
CID 120594823
3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 119952797
N-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 25489679

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-ethoxypropyl)-1-methylurea?
The IUPAC name of 1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-ethoxypropyl)-1-methylurea (CID 94515003) is 1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-ethoxypropyl)-1-methylurea.
What is the SMILES notation for 1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-ethoxypropyl)-1-methylurea?
The canonical SMILES for 1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-ethoxypropyl)-1-methylurea is CCOCCCNC(=O)N(C)[C@H](C)c1nc2ccccc2s1.
What is the InChIKey of 1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-ethoxypropyl)-1-methylurea?
The InChIKey is JHGSFKSJNCTCCK-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-4-21-11-7-10-17-16(20)19(3)12(2)15-18-13-8-5-6-9-14(13)22-15/h5-6,8-9,12H,4,7,10-11H2,1-3H3,(H,17,20)/t12-/m1/s1.
What are the key properties of 1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-ethoxypropyl)-1-methylurea?
1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-ethoxypropyl)-1-methylurea has a molecular weight of 321.45 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-ethoxypropyl)-1-methylurea is sourced from PubChem (CID 94515003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).