1-[7-[2-(dimethylamino)ethyl]-6-hydroxy-5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea

C22H29N5O3S — CID 130404482

IUPAC1-[7-[2-(dimethylamino)ethyl]-6-hydroxy-5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3ccc(C(C)(C)O)nc3)c(O)c(CCN(C)C)c2s1
InChIInChI=1S/C22H29N5O3S/c1-6-23-20(29)26-21-25-16-11-15(13-7-8-17(24-12-13)22(2,3)30)18(28)14(19(16)31-21)9-10-27(4)5/h7-8,11-12,28,30H,6,9-10H2,1-5H3,(H2,23,25,26,29)
InChIKeyBQKDYFNDPMFEMB-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.54
Rot. Bonds7

About 1-[7-[2-(dimethylamino)ethyl]-6-hydroxy-5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea

1-[7-[2-(dimethylamino)ethyl]-6-hydroxy-5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea (PubChem CID 130404482) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-[7-[2-(dimethylamino)ethyl]-6-hydroxy-5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[7-[2-(dimethylamino)ethyl]-6-hydroxy-5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea
PubChem CID130404482
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name1-[7-[2-(dimethylamino)ethyl]-6-hydroxy-5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3ccc(C(C)(C)O)nc3)c(O)c(CCN(C)C)c2s1
InChIInChI=1S/C22H29N5O3S/c1-6-23-20(29)26-21-25-16-11-15(13-7-8-17(24-12-13)22(2,3)30)18(28)14(19(16)31-21)9-10-27(4)5/h7-8,11-12,28,30H,6,9-10H2,1-5H3,(H2,23,25,26,29)
InChIKeyBQKDYFNDPMFEMB-UHFFFAOYSA-N
XLogP3.54
TPSA110.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(dimethylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea
CID 118280521
1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea
CID 24864399
1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
CID 71765644
1-[5-[5-[2-(dimethylamino)ethylimino]cyclohepta-1,3,6-trien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea
CID 123534708
1-ethyl-3-[6-[6-(ethylamino)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
CID 89172913
1-ethyl-3-[5-[2-(methanesulfonamido)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
CID 118280483
1-ethyl-3-[5-[2-[(1-hydroxy-2-methylpropan-2-yl)sulfonylamino]pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]urea
CID 118280787
1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-(methylsulfamoylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
CID 118280568
1-ethyl-3-[5-[4-(hydroxymethyl)phenyl]-7-pyridin-3-yl-1,3-benzothiazol-2-yl]urea
CID 24864583
1-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 121082538
ethyl 2-[[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]-2-methylpropanoate
CID 141463276
CID 87276180
CID 87276180

Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-(dimethylamino)ethyl]-6-hydroxy-5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[7-[2-(dimethylamino)ethyl]-6-hydroxy-5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea (CID 130404482) is 1-[7-[2-(dimethylamino)ethyl]-6-hydroxy-5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[7-[2-(dimethylamino)ethyl]-6-hydroxy-5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[7-[2-(dimethylamino)ethyl]-6-hydroxy-5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2cc(-c3ccc(C(C)(C)O)nc3)c(O)c(CCN(C)C)c2s1.
What is the InChIKey of 1-[7-[2-(dimethylamino)ethyl]-6-hydroxy-5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea?
The InChIKey is BQKDYFNDPMFEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-6-23-20(29)26-21-25-16-11-15(13-7-8-17(24-12-13)22(2,3)30)18(28)14(19(16)31-21)9-10-27(4)5/h7-8,11-12,28,30H,6,9-10H2,1-5H3,(H2,23,25,26,29).
What are the key properties of 1-[7-[2-(dimethylamino)ethyl]-6-hydroxy-5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea?
1-[7-[2-(dimethylamino)ethyl]-6-hydroxy-5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea has a molecular weight of 443.57 g/mol, XLogP of 3.54, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2-(dimethylamino)ethyl]-6-hydroxy-5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea is sourced from PubChem (CID 130404482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).