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

C23H32N8O3S2 — CID 118280602

IUPAC1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(NS(=O)(=O)C(C)(C)C)nc3)cc(N3CCN(C)CC3)c2s1
InChIInChI=1S/C23H32N8O3S2/c1-6-24-21(32)28-22-27-17-11-15(12-18(19(17)35-22)31-9-7-30(5)8-10-31)16-13-25-20(26-14-16)29-36(33,34)23(2,3)4/h11-14H,6-10H2,1-5H3,(H,25,26,29)(H2,24,27,28,32)
InChIKeyZELCOKSDLUDWQP-UHFFFAOYSA-N
MW532.70 g/mol
LogP3.19
Rot. Bonds6

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

1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-3-ethylurea (PubChem CID 118280602) has the molecular formula C23H32N8O3S2 and a molecular weight of 532.70 g/mol. Its IUPAC name is 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-3-ethylurea
PubChem CID118280602
Molecular FormulaC23H32N8O3S2
Molecular Weight532.70 g/mol
Exact Mass532.20
IUPAC Name1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(NS(=O)(=O)C(C)(C)C)nc3)cc(N3CCN(C)CC3)c2s1
InChIInChI=1S/C23H32N8O3S2/c1-6-24-21(32)28-22-27-17-11-15(12-18(19(17)35-22)31-9-7-30(5)8-10-31)16-13-25-20(26-14-16)29-36(33,34)23(2,3)4/h11-14H,6-10H2,1-5H3,(H,25,26,29)(H2,24,27,28,32)
InChIKeyZELCOKSDLUDWQP-UHFFFAOYSA-N
XLogP3.19
TPSA132.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.70
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-morpholin-4-yl-1,3-benzothiazol-2-yl]-3-ethylurea
CID 140764236
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
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-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-(methylsulfamoylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
CID 118280568
methyl 2-[[5-[2-(ethylcarbamoylamino)-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]sulfamoyl]acetate
CID 118280500
methyl 1-[5-[7-bromo-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate
CID 123303148
1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-[[(2R)-oxan-2-yl]methylsulfonylamino]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
CID 118280515
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-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]-3-ethylurea
CID 140764243

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-3-ethylurea (CID 118280602) is 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2cc(-c3cnc(NS(=O)(=O)C(C)(C)C)nc3)cc(N3CCN(C)CC3)c2s1.
What is the InChIKey of 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-3-ethylurea?
The InChIKey is ZELCOKSDLUDWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O3S2/c1-6-24-21(32)28-22-27-17-11-15(12-18(19(17)35-22)31-9-7-30(5)8-10-31)16-13-25-20(26-14-16)29-36(33,34)23(2,3)4/h11-14H,6-10H2,1-5H3,(H,25,26,29)(H2,24,27,28,32).
What are the key properties of 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-3-ethylurea?
1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-3-ethylurea has a molecular weight of 532.70 g/mol, XLogP of 3.19, 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-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-3-ethylurea is sourced from PubChem (CID 118280602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).