1-(3-propan-2-yloxypropyl)-3-[5-[5-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea

C19H20F3N5O2S — CID 88934581

IUPAC1-(3-propan-2-yloxypropyl)-3-[5-[5-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
SMILESCC(C)OCCCNC(=O)Nc1nc2ccc(-c3cncc(C(F)(F)F)c3)nc2s1
InChIInChI=1S/C19H20F3N5O2S/c1-11(2)29-7-3-6-24-17(28)27-18-26-15-5-4-14(25-16(15)30-18)12-8-13(10-23-9-12)19(20,21)22/h4-5,8-11H,3,6-7H2,1-2H3,(H2,24,26,27,28)
InChIKeyIQQHSMBHHABLGH-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.71
Rot. Bonds7

About 1-(3-propan-2-yloxypropyl)-3-[5-[5-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea

1-(3-propan-2-yloxypropyl)-3-[5-[5-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (PubChem CID 88934581) has the molecular formula C19H20F3N5O2S and a molecular weight of 439.46 g/mol. Its IUPAC name is 1-(3-propan-2-yloxypropyl)-3-[5-[5-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea.

Molecular Properties

Compound Name1-(3-propan-2-yloxypropyl)-3-[5-[5-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
PubChem CID88934581
Molecular FormulaC19H20F3N5O2S
Molecular Weight439.46 g/mol
Exact Mass439.13
IUPAC Name1-(3-propan-2-yloxypropyl)-3-[5-[5-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
SMILESCC(C)OCCCNC(=O)Nc1nc2ccc(-c3cncc(C(F)(F)F)c3)nc2s1
InChIInChI=1S/C19H20F3N5O2S/c1-11(2)29-7-3-6-24-17(28)27-18-26-15-5-4-14(25-16(15)30-18)12-8-13(10-23-9-12)19(20,21)22/h4-5,8-11H,3,6-7H2,1-2H3,(H2,24,26,27,28)
InChIKeyIQQHSMBHHABLGH-UHFFFAOYSA-N
XLogP4.71
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-propan-2-yloxypropyl)-3-[5-[5-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The IUPAC name of 1-(3-propan-2-yloxypropyl)-3-[5-[5-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (CID 88934581) is 1-(3-propan-2-yloxypropyl)-3-[5-[5-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea.
What is the SMILES notation for 1-(3-propan-2-yloxypropyl)-3-[5-[5-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The canonical SMILES for 1-(3-propan-2-yloxypropyl)-3-[5-[5-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is CC(C)OCCCNC(=O)Nc1nc2ccc(-c3cncc(C(F)(F)F)c3)nc2s1.
What is the InChIKey of 1-(3-propan-2-yloxypropyl)-3-[5-[5-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The InChIKey is IQQHSMBHHABLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O2S/c1-11(2)29-7-3-6-24-17(28)27-18-26-15-5-4-14(25-16(15)30-18)12-8-13(10-23-9-12)19(20,21)22/h4-5,8-11H,3,6-7H2,1-2H3,(H2,24,26,27,28).
What are the key properties of 1-(3-propan-2-yloxypropyl)-3-[5-[5-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
1-(3-propan-2-yloxypropyl)-3-[5-[5-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea has a molecular weight of 439.46 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-yloxypropyl)-3-[5-[5-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is sourced from PubChem (CID 88934581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).