1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea

C19H17N7OS — CID 24864399

IUPAC1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N)nc3)cc(-c3cccnc3)c2s1
InChIInChI=1S/C19H17N7OS/c1-2-22-18(27)26-19-25-15-7-12(13-9-23-17(20)24-10-13)6-14(16(15)28-19)11-4-3-5-21-8-11/h3-10H,2H2,1H3,(H2,20,23,24)(H2,22,25,26,27)
InChIKeyHPBSMKUOLBZKIE-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.54
Rot. Bonds4

About 1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea

1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea (PubChem CID 24864399) has the molecular formula C19H17N7OS and a molecular weight of 391.46 g/mol. Its IUPAC name is 1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea
PubChem CID24864399
Molecular FormulaC19H17N7OS
Molecular Weight391.46 g/mol
Exact Mass391.12
IUPAC Name1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N)nc3)cc(-c3cccnc3)c2s1
InChIInChI=1S/C19H17N7OS/c1-2-22-18(27)26-19-25-15-7-12(13-9-23-17(20)24-10-13)6-14(16(15)28-19)11-4-3-5-21-8-11/h3-10H,2H2,1H3,(H2,20,23,24)(H2,22,25,26,27)
InChIKeyHPBSMKUOLBZKIE-UHFFFAOYSA-N
XLogP3.54
TPSA118.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-3-[5-[4-(hydroxymethyl)phenyl]-7-pyridin-3-yl-1,3-benzothiazol-2-yl]urea
CID 24864583
ethane;1-ethyl-3-(7-methyl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
CID 143598440
1-ethyl-3-(5-pyrazol-1-yl-7-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
CID 24864398
1-ethyl-3-[7-(hydrazinecarbonyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea;methyl 2-(ethylcarbamoylamino)-5-pyridin-3-yl-1,3-benzothiazole-7-carboxylate
CID 160891760
1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea;ethane
CID 143598428
1-ethyl-3-[5-[2-(methanesulfonamido)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
CID 118280483
ethyl 2-[[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]-2-methylpropanoate
CID 141463276
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-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(dimethylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea
CID 118280521
1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid
CID 72722664
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
N-[5-[2-(ethylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]-2-[ethyl-[(6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]amino]acetamide
CID 90693487

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea (CID 24864399) is 1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2cc(-c3cnc(N)nc3)cc(-c3cccnc3)c2s1.
What is the InChIKey of 1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
The InChIKey is HPBSMKUOLBZKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7OS/c1-2-22-18(27)26-19-25-15-7-12(13-9-23-17(20)24-10-13)6-14(16(15)28-19)11-4-3-5-21-8-11/h3-10H,2H2,1H3,(H2,20,23,24)(H2,22,25,26,27).
What are the key properties of 1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea has a molecular weight of 391.46 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea is sourced from PubChem (CID 24864399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).