1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea

C16H23N5OS — CID 38231768

IUPAC1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
SMILESCCN1CCN(CCNC(=O)Nc2nc3ccccc3s2)CC1
InChIInChI=1S/C16H23N5OS/c1-2-20-9-11-21(12-10-20)8-7-17-15(22)19-16-18-13-5-3-4-6-14(13)23-16/h3-6H,2,7-12H2,1H3,(H2,17,18,19,22)
InChIKeyZXUYYLUKYUPHQQ-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.06
Rot. Bonds5

About 1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea

1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea (PubChem CID 38231768) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
PubChem CID38231768
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
SMILESCCN1CCN(CCNC(=O)Nc2nc3ccccc3s2)CC1
InChIInChI=1S/C16H23N5OS/c1-2-20-9-11-21(12-10-20)8-7-17-15(22)19-16-18-13-5-3-4-6-14(13)23-16/h3-6H,2,7-12H2,1H3,(H2,17,18,19,22)
InChIKeyZXUYYLUKYUPHQQ-UHFFFAOYSA-N
XLogP2.06
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-[2-(2,6-dimethylpiperidin-1-yl)ethyl]urea
CID 91511220
1-(1,3-benzothiazol-2-yl)-3-octylurea
CID 5018517
1-(1,3-benzothiazol-2-yl)-3-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]urea
CID 142413686
1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea
CID 59228635
1-(1,3-benzothiazol-2-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 47018268
1-(1,3-benzothiazol-2-yl)-3-[2-[butan-2-yl(methyl)amino]ethyl]urea
CID 51135284
[2-(2-pyrrolidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] thiocyanate
CID 87522506
1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea
CID 41328325
1-(1,3-benzothiazol-2-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 110902621
1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
CID 143832534
1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 142682089
1-(1,3-benzothiazol-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110912916

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea (CID 38231768) is 1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea is CCN1CCN(CCNC(=O)Nc2nc3ccccc3s2)CC1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea?
The InChIKey is ZXUYYLUKYUPHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-2-20-9-11-21(12-10-20)8-7-17-15(22)19-16-18-13-5-3-4-6-14(13)23-16/h3-6H,2,7-12H2,1H3,(H2,17,18,19,22).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea?
1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea has a molecular weight of 333.46 g/mol, XLogP of 2.06, 5 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-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea is sourced from PubChem (CID 38231768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).