1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea

C23H24N6O3S — CID 118524409

IUPAC1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea
SMILESCC(C)(O)c1ncc(-c2cc(-c3ccccn3)c3sc(NC(=O)NCCCO)nc3c2)cn1
InChIInChI=1S/C23H24N6O3S/c1-23(2,32)20-26-12-15(13-27-20)14-10-16(17-6-3-4-7-24-17)19-18(11-14)28-22(33-19)29-21(31)25-8-5-9-30/h3-4,6-7,10-13,30,32H,5,8-9H2,1-2H3,(H2,25,28,29,31)
InChIKeyXHOGUUIDPYWYJO-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.55
Rot. Bonds7

About 1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea

1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea (PubChem CID 118524409) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea
PubChem CID118524409
Molecular FormulaC23H24N6O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC Name1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea
SMILESCC(C)(O)c1ncc(-c2cc(-c3ccccn3)c3sc(NC(=O)NCCCO)nc3c2)cn1
InChIInChI=1S/C23H24N6O3S/c1-23(2,32)20-26-12-15(13-27-20)14-10-16(17-6-3-4-7-24-17)19-18(11-14)28-22(33-19)29-21(31)25-8-5-9-30/h3-4,6-7,10-13,30,32H,5,8-9H2,1-2H3,(H2,25,28,29,31)
InChIKeyXHOGUUIDPYWYJO-UHFFFAOYSA-N
XLogP3.55
TPSA133.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea?
The IUPAC name of 1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea (CID 118524409) is 1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea?
The canonical SMILES for 1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea is CC(C)(O)c1ncc(-c2cc(-c3ccccn3)c3sc(NC(=O)NCCCO)nc3c2)cn1.
What is the InChIKey of 1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea?
The InChIKey is XHOGUUIDPYWYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-23(2,32)20-26-12-15(13-27-20)14-10-16(17-6-3-4-7-24-17)19-18(11-14)28-22(33-19)29-21(31)25-8-5-9-30/h3-4,6-7,10-13,30,32H,5,8-9H2,1-2H3,(H2,25,28,29,31).
What are the key properties of 1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea?
1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea has a molecular weight of 464.55 g/mol, XLogP of 3.55, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 118524409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).