1-[5-[2-[cyclopropyl(hydroxy)methyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea

C23H22N6O2S — CID 71765235

IUPAC1-[5-[2-[cyclopropyl(hydroxy)methyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(O)C4CC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C23H22N6O2S/c1-2-24-22(31)29-23-28-18-10-14(9-16(20(18)32-23)17-5-3-4-8-25-17)15-11-26-21(27-12-15)19(30)13-6-7-13/h3-5,8-13,19,30H,2,6-7H2,1H3,(H2,24,28,29,31)
InChIKeyWNBNVYZMEMNXNA-UHFFFAOYSA-N
MW446.54 g/mol
LogP4.40
Rot. Bonds6

About 1-[5-[2-[cyclopropyl(hydroxy)methyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea

1-[5-[2-[cyclopropyl(hydroxy)methyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea (PubChem CID 71765235) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is 1-[5-[2-[cyclopropyl(hydroxy)methyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[5-[2-[cyclopropyl(hydroxy)methyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea
PubChem CID71765235
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC Name1-[5-[2-[cyclopropyl(hydroxy)methyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(O)C4CC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C23H22N6O2S/c1-2-24-22(31)29-23-28-18-10-14(9-16(20(18)32-23)17-5-3-4-8-25-17)15-11-26-21(27-12-15)19(30)13-6-7-13/h3-5,8-13,19,30H,2,6-7H2,1H3,(H2,24,28,29,31)
InChIKeyWNBNVYZMEMNXNA-UHFFFAOYSA-N
XLogP4.40
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[cyclopropyl(hydroxy)methyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[5-[2-[cyclopropyl(hydroxy)methyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea (CID 71765235) is 1-[5-[2-[cyclopropyl(hydroxy)methyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[5-[2-[cyclopropyl(hydroxy)methyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[5-[2-[cyclopropyl(hydroxy)methyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2cc(-c3cnc(C(O)C4CC4)nc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-[5-[2-[cyclopropyl(hydroxy)methyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
The InChIKey is WNBNVYZMEMNXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-2-24-22(31)29-23-28-18-10-14(9-16(20(18)32-23)17-5-3-4-8-25-17)15-11-26-21(27-12-15)19(30)13-6-7-13/h3-5,8-13,19,30H,2,6-7H2,1H3,(H2,24,28,29,31).
What are the key properties of 1-[5-[2-[cyclopropyl(hydroxy)methyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
1-[5-[2-[cyclopropyl(hydroxy)methyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea has a molecular weight of 446.54 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[cyclopropyl(hydroxy)methyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea is sourced from PubChem (CID 71765235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).