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

C24H27N7O4S2 — CID 118280787

IUPAC1-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
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(NS(=O)(=O)C(C)(C)CO)nc3)cc(-c3ccc(C)cn3)c2s1
InChIInChI=1S/C24H27N7O4S2/c1-5-25-22(33)30-23-29-19-9-15(8-17(20(19)36-23)18-7-6-14(2)10-26-18)16-11-27-21(28-12-16)31-37(34,35)24(3,4)13-32/h6-12,32H,5,13H2,1-4H3,(H,27,28,31)(H2,25,29,30,33)
InChIKeyMKTCAJHQUPPFAO-UHFFFAOYSA-N
MW541.66 g/mol
LogP3.78
Rot. Bonds8

About 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

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 (PubChem CID 118280787) has the molecular formula C24H27N7O4S2 and a molecular weight of 541.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID118280787
Molecular FormulaC24H27N7O4S2
Molecular Weight541.66 g/mol
Exact Mass541.16
IUPAC Name1-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
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(NS(=O)(=O)C(C)(C)CO)nc3)cc(-c3ccc(C)cn3)c2s1
InChIInChI=1S/C24H27N7O4S2/c1-5-25-22(33)30-23-29-19-9-15(8-17(20(19)36-23)18-7-6-14(2)10-26-18)16-11-27-21(28-12-16)31-37(34,35)24(3,4)13-32/h6-12,32H,5,13H2,1-4H3,(H,27,28,31)(H2,25,29,30,33)
InChIKeyMKTCAJHQUPPFAO-UHFFFAOYSA-N
XLogP3.78
TPSA159.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)Nc1nc2cc(-c3cnc(NS(=O)(=O)C(C)(C)CO)nc3)cc(-c3ccc(C)cn3)c2s1.
What is the InChIKey of 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?
The InChIKey is MKTCAJHQUPPFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O4S2/c1-5-25-22(33)30-23-29-19-9-15(8-17(20(19)36-23)18-7-6-14(2)10-26-18)16-11-27-21(28-12-16)31-37(34,35)24(3,4)13-32/h6-12,32H,5,13H2,1-4H3,(H,27,28,31)(H2,25,29,30,33).
What are the key properties of 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?
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 has a molecular weight of 541.66 g/mol, XLogP of 3.78, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118280787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).