1-(1,3-benzothiazol-2-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea

C20H19N3O3S — CID 55695776

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
SMILESO=C(NCc1nc2ccccc2s1)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C20H19N3O3S/c24-19(21-12-18-23-14-5-1-2-6-17(14)27-18)22-13-7-8-15-16(11-13)26-20(25-15)9-3-4-10-20/h1-2,5-8,11H,3-4,9-10,12H2,(H2,21,22,24)
InChIKeyVOMACLXLVYDASH-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.66
Rot. Bonds3

About 1-(1,3-benzothiazol-2-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea

1-(1,3-benzothiazol-2-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea (PubChem CID 55695776) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
PubChem CID55695776
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
SMILESO=C(NCc1nc2ccccc2s1)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C20H19N3O3S/c24-19(21-12-18-23-14-5-1-2-6-17(14)27-18)22-13-7-8-15-16(11-13)26-20(25-15)9-3-4-10-20/h1-2,5-8,11H,3-4,9-10,12H2,(H2,21,22,24)
InChIKeyVOMACLXLVYDASH-UHFFFAOYSA-N
XLogP4.66
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 30395254
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea
CID 55696785
1-(1,3-oxazol-4-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 126804323
1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea
CID 46786136
1-(1,3-benzothiazol-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 55698261
4-[(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)methyl]benzoic acid
CID 122074473
2-(1,3-benzothiazol-2-ylmethoxy)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 39969285
4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylcarbamoylamino)butanoic acid
CID 122075122
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-bromo-2,6-dimethylphenyl)urea
CID 55748105
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
1-amino-N-(1,3-benzothiazol-2-ylmethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119686687
3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1-benzothiophene-2-carboxamide
CID 9438065

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea (CID 55695776) is 1-(1,3-benzothiazol-2-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea is O=C(NCc1nc2ccccc2s1)Nc1ccc2c(c1)OC1(CCCC1)O2.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The InChIKey is VOMACLXLVYDASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c24-19(21-12-18-23-14-5-1-2-6-17(14)27-18)22-13-7-8-15-16(11-13)26-20(25-15)9-3-4-10-20/h1-2,5-8,11H,3-4,9-10,12H2,(H2,21,22,24).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
1-(1,3-benzothiazol-2-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea has a molecular weight of 381.46 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea is sourced from PubChem (CID 55695776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).