1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea

C29H33N7O2S2 — CID 70902318

IUPAC1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea
SMILESCN(C)CCCOc1ccc(-c2nc3c(NCCC4CN=C(NC(=O)Nc5ccccc5)S4)ccnc3s2)cc1
InChIInChI=1S/C29H33N7O2S2/c1-36(2)17-6-18-38-22-11-9-20(10-12-22)26-34-25-24(14-16-31-27(25)40-26)30-15-13-23-19-32-29(39-23)35-28(37)33-21-7-4-3-5-8-21/h3-5,7-12,14,16,23H,6,13,15,17-19H2,1-2H3,(H,30,31)(H2,32,33,35,37)
InChIKeyQDOPOXXKZYJDQN-UHFFFAOYSA-N
MW575.76 g/mol
LogP5.78
Rot. Bonds11

About 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea

1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea (PubChem CID 70902318) has the molecular formula C29H33N7O2S2 and a molecular weight of 575.76 g/mol. Its IUPAC name is 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea
PubChem CID70902318
Molecular FormulaC29H33N7O2S2
Molecular Weight575.76 g/mol
Exact Mass575.21
IUPAC Name1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea
SMILESCN(C)CCCOc1ccc(-c2nc3c(NCCC4CN=C(NC(=O)Nc5ccccc5)S4)ccnc3s2)cc1
InChIInChI=1S/C29H33N7O2S2/c1-36(2)17-6-18-38-22-11-9-20(10-12-22)26-34-25-24(14-16-31-27(25)40-26)30-15-13-23-19-32-29(39-23)35-28(37)33-21-7-4-3-5-8-21/h3-5,7-12,14,16,23H,6,13,15,17-19H2,1-2H3,(H,30,31)(H2,32,33,35,37)
InChIKeyQDOPOXXKZYJDQN-UHFFFAOYSA-N
XLogP5.78
TPSA103.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.76
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea?
The IUPAC name of 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea (CID 70902318) is 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea?
The canonical SMILES for 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea is CN(C)CCCOc1ccc(-c2nc3c(NCCC4CN=C(NC(=O)Nc5ccccc5)S4)ccnc3s2)cc1.
What is the InChIKey of 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea?
The InChIKey is QDOPOXXKZYJDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2S2/c1-36(2)17-6-18-38-22-11-9-20(10-12-22)26-34-25-24(14-16-31-27(25)40-26)30-15-13-23-19-32-29(39-23)35-28(37)33-21-7-4-3-5-8-21/h3-5,7-12,14,16,23H,6,13,15,17-19H2,1-2H3,(H,30,31)(H2,32,33,35,37).
What are the key properties of 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea?
1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea has a molecular weight of 575.76 g/mol, XLogP of 5.78, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 70902318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).