1-ethyl-3-[5-(oxan-4-ylamino)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea

C19H22N6O2S — CID 72713299

IUPAC1-ethyl-3-[5-(oxan-4-ylamino)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cccnc3)c(NC3CCOCC3)nc2s1
InChIInChI=1S/C19H22N6O2S/c1-2-21-18(26)25-19-23-15-10-14(12-4-3-7-20-11-12)16(24-17(15)28-19)22-13-5-8-27-9-6-13/h3-4,7,10-11,13H,2,5-6,8-9H2,1H3,(H,22,24)(H2,21,23,25,26)
InChIKeyKLTOPTODXZSKCO-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.49
Rot. Bonds5

About 1-ethyl-3-[5-(oxan-4-ylamino)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea

1-ethyl-3-[5-(oxan-4-ylamino)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (PubChem CID 72713299) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-ethyl-3-[5-(oxan-4-ylamino)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-(oxan-4-ylamino)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
PubChem CID72713299
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name1-ethyl-3-[5-(oxan-4-ylamino)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cccnc3)c(NC3CCOCC3)nc2s1
InChIInChI=1S/C19H22N6O2S/c1-2-21-18(26)25-19-23-15-10-14(12-4-3-7-20-11-12)16(24-17(15)28-19)22-13-5-8-27-9-6-13/h3-4,7,10-11,13H,2,5-6,8-9H2,1H3,(H,22,24)(H2,21,23,25,26)
InChIKeyKLTOPTODXZSKCO-UHFFFAOYSA-N
XLogP3.49
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-(oxan-4-ylamino)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The IUPAC name of 1-ethyl-3-[5-(oxan-4-ylamino)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (CID 72713299) is 1-ethyl-3-[5-(oxan-4-ylamino)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-(oxan-4-ylamino)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-(oxan-4-ylamino)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cccnc3)c(NC3CCOCC3)nc2s1.
What is the InChIKey of 1-ethyl-3-[5-(oxan-4-ylamino)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The InChIKey is KLTOPTODXZSKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-2-21-18(26)25-19-23-15-10-14(12-4-3-7-20-11-12)16(24-17(15)28-19)22-13-5-8-27-9-6-13/h3-4,7,10-11,13H,2,5-6,8-9H2,1H3,(H,22,24)(H2,21,23,25,26).
What are the key properties of 1-ethyl-3-[5-(oxan-4-ylamino)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
1-ethyl-3-[5-(oxan-4-ylamino)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea has a molecular weight of 398.49 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-(oxan-4-ylamino)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is sourced from PubChem (CID 72713299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).