1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-morpholin-4-yl-1,3-benzothiazol-2-yl]-3-ethylurea

C22H29N7O4S2 — CID 140764236

IUPAC1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-morpholin-4-yl-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(NS(=O)(=O)C(C)(C)C)nc3)cc(N3CCOCC3)c2s1
InChIInChI=1S/C22H29N7O4S2/c1-5-23-20(30)27-21-26-16-10-14(11-17(18(16)34-21)29-6-8-33-9-7-29)15-12-24-19(25-13-15)28-35(31,32)22(2,3)4/h10-13H,5-9H2,1-4H3,(H,24,25,28)(H2,23,26,27,30)
InChIKeyFEDZDODOMZKNIG-UHFFFAOYSA-N
MW519.65 g/mol
LogP3.27
Rot. Bonds6

About 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-morpholin-4-yl-1,3-benzothiazol-2-yl]-3-ethylurea

1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-morpholin-4-yl-1,3-benzothiazol-2-yl]-3-ethylurea (PubChem CID 140764236) has the molecular formula C22H29N7O4S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-morpholin-4-yl-1,3-benzothiazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-morpholin-4-yl-1,3-benzothiazol-2-yl]-3-ethylurea
PubChem CID140764236
Molecular FormulaC22H29N7O4S2
Molecular Weight519.65 g/mol
Exact Mass519.17
IUPAC Name1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-morpholin-4-yl-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(NS(=O)(=O)C(C)(C)C)nc3)cc(N3CCOCC3)c2s1
InChIInChI=1S/C22H29N7O4S2/c1-5-23-20(30)27-21-26-16-10-14(11-17(18(16)34-21)29-6-8-33-9-7-29)15-12-24-19(25-13-15)28-35(31,32)22(2,3)4/h10-13H,5-9H2,1-4H3,(H,24,25,28)(H2,23,26,27,30)
InChIKeyFEDZDODOMZKNIG-UHFFFAOYSA-N
XLogP3.27
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-3-ethylurea
CID 118280602
4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-morpholin-4-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 56953216
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-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(3-hydroxypyrrolidin-1-yl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-3-ethylurea
CID 118280618
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-[5-[2-(methanesulfonamido)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
CID 118280483
1-[5-[2-(ethylcarbamoylamino)-7-(morpholine-4-carbonyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 87222430
methyl 2-[[5-[2-(ethylcarbamoylamino)-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]sulfamoyl]acetate
CID 118280500
N-(11-morpholin-4-yl-3-thia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl)acetamide
CID 91488421
methyl 1-[5-[7-bromo-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate
CID 123303148
1-[5-[2-(ethylcarbamoylamino)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 173035851
1-[5-[2-(ethylcarbamoylamino)-7-ethynyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 56953578

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-morpholin-4-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-morpholin-4-yl-1,3-benzothiazol-2-yl]-3-ethylurea (CID 140764236) is 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-morpholin-4-yl-1,3-benzothiazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-morpholin-4-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-morpholin-4-yl-1,3-benzothiazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2cc(-c3cnc(NS(=O)(=O)C(C)(C)C)nc3)cc(N3CCOCC3)c2s1.
What is the InChIKey of 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-morpholin-4-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
The InChIKey is FEDZDODOMZKNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O4S2/c1-5-23-20(30)27-21-26-16-10-14(11-17(18(16)34-21)29-6-8-33-9-7-29)15-12-24-19(25-13-15)28-35(31,32)22(2,3)4/h10-13H,5-9H2,1-4H3,(H,24,25,28)(H2,23,26,27,30).
What are the key properties of 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-morpholin-4-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-morpholin-4-yl-1,3-benzothiazol-2-yl]-3-ethylurea has a molecular weight of 519.65 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-morpholin-4-yl-1,3-benzothiazol-2-yl]-3-ethylurea is sourced from PubChem (CID 140764236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).