1-[5-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-morpholin-4-ylethyl)urea

C25H26FN7O5S2 — CID 122188122

IUPAC1-[5-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESCOc1ncc(-c2ccc3nc(NC(=O)NCCN4CCOCC4)sc3n2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H26FN7O5S2/c1-37-22-21(32-40(35,36)18-4-2-17(26)3-5-18)14-16(15-28-22)19-6-7-20-23(29-19)39-25(30-20)31-24(34)27-8-9-33-10-12-38-13-11-33/h2-7,14-15,32H,8-13H2,1H3,(H2,27,30,31,34)
InChIKeyGCCYGPNWMFOFLT-UHFFFAOYSA-N
MW587.66 g/mol
LogP3.16
Rot. Bonds9

About 1-[5-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-morpholin-4-ylethyl)urea

1-[5-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 122188122) has the molecular formula C25H26FN7O5S2 and a molecular weight of 587.66 g/mol. Its IUPAC name is 1-[5-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-[5-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-morpholin-4-ylethyl)urea
PubChem CID122188122
Molecular FormulaC25H26FN7O5S2
Molecular Weight587.66 g/mol
Exact Mass587.14
IUPAC Name1-[5-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESCOc1ncc(-c2ccc3nc(NC(=O)NCCN4CCOCC4)sc3n2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H26FN7O5S2/c1-37-22-21(32-40(35,36)18-4-2-17(26)3-5-18)14-16(15-28-22)19-6-7-20-23(29-19)39-25(30-20)31-24(34)27-8-9-33-10-12-38-13-11-33/h2-7,14-15,32H,8-13H2,1H3,(H2,27,30,31,34)
InChIKeyGCCYGPNWMFOFLT-UHFFFAOYSA-N
XLogP3.16
TPSA147.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.66
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[5-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-morpholin-4-ylethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-[5-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-morpholin-4-ylethyl)urea (CID 122188122) is 1-[5-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-[5-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-[5-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-morpholin-4-ylethyl)urea is COc1ncc(-c2ccc3nc(NC(=O)NCCN4CCOCC4)sc3n2)cc1NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[5-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-morpholin-4-ylethyl)urea?
The InChIKey is GCCYGPNWMFOFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O5S2/c1-37-22-21(32-40(35,36)18-4-2-17(26)3-5-18)14-16(15-28-22)19-6-7-20-23(29-19)39-25(30-20)31-24(34)27-8-9-33-10-12-38-13-11-33/h2-7,14-15,32H,8-13H2,1H3,(H2,27,30,31,34).
What are the key properties of 1-[5-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-morpholin-4-ylethyl)urea?
1-[5-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 587.66 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 122188122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).