3-[2-(2-methoxyethoxy)phenyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea

C19H25N3O3S — CID 118787365

IUPAC3-[2-(2-methoxyethoxy)phenyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
SMILESCOCCOc1ccccc1NC(=O)N(C)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C19H25N3O3S/c1-22(13-18-20-15-8-4-6-10-17(15)26-18)19(23)21-14-7-3-5-9-16(14)25-12-11-24-2/h3,5,7,9H,4,6,8,10-13H2,1-2H3,(H,21,23)
InChIKeyDXAFTDUPOFABNP-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.71
Rot. Bonds7

About 3-[2-(2-methoxyethoxy)phenyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea

3-[2-(2-methoxyethoxy)phenyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea (PubChem CID 118787365) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 3-[2-(2-methoxyethoxy)phenyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[2-(2-methoxyethoxy)phenyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
PubChem CID118787365
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name3-[2-(2-methoxyethoxy)phenyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
SMILESCOCCOc1ccccc1NC(=O)N(C)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C19H25N3O3S/c1-22(13-18-20-15-8-4-6-10-17(15)26-18)19(23)21-14-7-3-5-9-16(14)25-12-11-24-2/h3,5,7,9H,4,6,8,10-13H2,1-2H3,(H,21,23)
InChIKeyDXAFTDUPOFABNP-UHFFFAOYSA-N
XLogP3.71
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-methoxyethoxy)phenyl]-1-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 118761101
N-methyl-2-(oxolan-2-ylmethoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzamide
CID 126784780
1-benzyl-1-(2-methoxyethyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
CID 112825086
N-methyl-2-(methylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide;hydrochloride
CID 120704873
3-amino-N,2-dimethyl-3-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
CID 119884767
1-[(2-fluorophenyl)methyl]-1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
CID 112825177
1-cyclopropyl-3-[2-(2-methoxyethoxy)phenyl]-1-(pyridin-4-ylmethyl)urea
CID 86842488
N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide
CID 122144804
N,1-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)indazole-3-carboxamide
CID 135104076
(2R)-2-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide;dihydrochloride
CID 119884776
2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5107128
N-[2-[[ethylamino-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide
CID 111991867

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyethoxy)phenyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea?
The IUPAC name of 3-[2-(2-methoxyethoxy)phenyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea (CID 118787365) is 3-[2-(2-methoxyethoxy)phenyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea.
What is the SMILES notation for 3-[2-(2-methoxyethoxy)phenyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea?
The canonical SMILES for 3-[2-(2-methoxyethoxy)phenyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea is COCCOc1ccccc1NC(=O)N(C)Cc1nc2c(s1)CCCC2.
What is the InChIKey of 3-[2-(2-methoxyethoxy)phenyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea?
The InChIKey is DXAFTDUPOFABNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-22(13-18-20-15-8-4-6-10-17(15)26-18)19(23)21-14-7-3-5-9-16(14)25-12-11-24-2/h3,5,7,9H,4,6,8,10-13H2,1-2H3,(H,21,23).
What are the key properties of 3-[2-(2-methoxyethoxy)phenyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea?
3-[2-(2-methoxyethoxy)phenyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea has a molecular weight of 375.49 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyethoxy)phenyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea is sourced from PubChem (CID 118787365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).