1-(1,3-benzothiazol-2-yl)-3-(2,2-diethoxy-2-pyridin-2-ylethyl)urea

C19H22N4O3S — CID 86819925

IUPAC1-(1,3-benzothiazol-2-yl)-3-(2,2-diethoxy-2-pyridin-2-ylethyl)urea
SMILESCCOC(CNC(=O)Nc1nc2ccccc2s1)(OCC)c1ccccn1
InChIInChI=1S/C19H22N4O3S/c1-3-25-19(26-4-2,16-11-7-8-12-20-16)13-21-17(24)23-18-22-14-9-5-6-10-15(14)27-18/h5-12H,3-4,13H2,1-2H3,(H2,21,22,23,24)
InChIKeyBYKZEEVXRCXGRY-UHFFFAOYSA-N
MW386.48 g/mol
LogP3.74
Rot. Bonds8

About 1-(1,3-benzothiazol-2-yl)-3-(2,2-diethoxy-2-pyridin-2-ylethyl)urea

1-(1,3-benzothiazol-2-yl)-3-(2,2-diethoxy-2-pyridin-2-ylethyl)urea (PubChem CID 86819925) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-(2,2-diethoxy-2-pyridin-2-ylethyl)urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-(2,2-diethoxy-2-pyridin-2-ylethyl)urea
PubChem CID86819925
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-(2,2-diethoxy-2-pyridin-2-ylethyl)urea
SMILESCCOC(CNC(=O)Nc1nc2ccccc2s1)(OCC)c1ccccn1
InChIInChI=1S/C19H22N4O3S/c1-3-25-19(26-4-2,16-11-7-8-12-20-16)13-21-17(24)23-18-22-14-9-5-6-10-15(14)27-18/h5-12H,3-4,13H2,1-2H3,(H2,21,22,23,24)
InChIKeyBYKZEEVXRCXGRY-UHFFFAOYSA-N
XLogP3.74
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-pyridin-2-ylurea
CID 110491805
1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea
CID 59228635
1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)urea
CID 86844358
1-(1,3-benzothiazol-2-yl)-3-octylurea
CID 5018517
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 38231768
1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea
CID 41328325
1-(1,3-benzothiazol-2-yl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 86836959
1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
CID 143832534
2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 61184328
1-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)urea
CID 46267438
1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea
CID 163322182

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(2,2-diethoxy-2-pyridin-2-ylethyl)urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(2,2-diethoxy-2-pyridin-2-ylethyl)urea (CID 86819925) is 1-(1,3-benzothiazol-2-yl)-3-(2,2-diethoxy-2-pyridin-2-ylethyl)urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-(2,2-diethoxy-2-pyridin-2-ylethyl)urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-(2,2-diethoxy-2-pyridin-2-ylethyl)urea is CCOC(CNC(=O)Nc1nc2ccccc2s1)(OCC)c1ccccn1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-(2,2-diethoxy-2-pyridin-2-ylethyl)urea?
The InChIKey is BYKZEEVXRCXGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-3-25-19(26-4-2,16-11-7-8-12-20-16)13-21-17(24)23-18-22-14-9-5-6-10-15(14)27-18/h5-12H,3-4,13H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-(2,2-diethoxy-2-pyridin-2-ylethyl)urea?
1-(1,3-benzothiazol-2-yl)-3-(2,2-diethoxy-2-pyridin-2-ylethyl)urea has a molecular weight of 386.48 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-(2,2-diethoxy-2-pyridin-2-ylethyl)urea is sourced from PubChem (CID 86819925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).