1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;ethane;propane

C35H50N8O3S — CID 143964548

IUPAC1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;ethane;propane
SMILESCC.CC.CCC.CN(C)CCCOc1ccc(-c2nc3c(NCCc4cnc(NC(=O)Nc5ccccc5)s4)ncnc3o2)cc1
InChIInChI=1S/C28H30N8O3S.C3H8.2C2H6/c1-36(2)15-6-16-38-21-11-9-19(10-12-21)25-34-23-24(31-18-32-26(23)39-25)29-14-13-22-17-30-28(40-22)35-27(37)33-20-7-4-3-5-8-20;1-3-2;2*1-2/h3-5,7-12,17-18H,6,13-16H2,1-2H3,(H,29,31,32)(H2,30,33,35,37);3H2,1-2H3;2*1-2H3
InChIKeyZRVGXCGWFGRCRM-UHFFFAOYSA-N
MW662.91 g/mol
LogP8.84
Rot. Bonds12

About 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;ethane;propane

1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;ethane;propane (PubChem CID 143964548) has the molecular formula C35H50N8O3S and a molecular weight of 662.91 g/mol. Its IUPAC name is 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;ethane;propane.

Molecular Properties

Compound Name1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;ethane;propane
PubChem CID143964548
Molecular FormulaC35H50N8O3S
Molecular Weight662.91 g/mol
Exact Mass662.37
IUPAC Name1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;ethane;propane
SMILESCC.CC.CCC.CN(C)CCCOc1ccc(-c2nc3c(NCCc4cnc(NC(=O)Nc5ccccc5)s4)ncnc3o2)cc1
InChIInChI=1S/C28H30N8O3S.C3H8.2C2H6/c1-36(2)15-6-16-38-21-11-9-19(10-12-21)25-34-23-24(31-18-32-26(23)39-25)29-14-13-22-17-30-28(40-22)35-27(37)33-20-7-4-3-5-8-20;1-3-2;2*1-2/h3-5,7-12,17-18H,6,13-16H2,1-2H3,(H,29,31,32)(H2,30,33,35,37);3H2,1-2H3;2*1-2H3
InChIKeyZRVGXCGWFGRCRM-UHFFFAOYSA-N
XLogP8.84
TPSA130.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.91
LogP ≤ 58.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;ethane;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-[(2-Fluorophenyl)methylthio]-3-imidazo[4,5-c]pyridinyl]methyl]-2-(4-methoxyphenyl)-5-methyloxazole
CID 9550154
4-[[2-[(4-Fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 16020975
4-[(2-{[(3-Fluorophenyl)methyl]sulfanyl}-3H-imidazo[4,5-B]pyridin-3-YL)methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 16021031
4-[(2-{[(2-Fluorophenyl)methyl]sulfanyl}-3H-imidazo[4,5-B]pyridin-3-YL)methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 16021041
2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-N-[7-oxo-7-(1,3-thiazol-2-ylamino)heptyl]-7H-purine-6-carboxamide
CID 177376035
N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(1-methyl-2-imidazolyl)methoxy]benzamide
CID 45898490
N-[(1S)-1-[4-[1-(2-thiophen-3-yl-[1,3]oxazolo[5,4-d]pyrimidin-5-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 89643314
4-[(2-{[(2,5-Dimethylphenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridin-3-YL)methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 6623567
4-[(2-{[(3-Fluorophenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridin-3-YL)methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 20890580
4-[(2-{[(4-Fluorophenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridin-3-YL)methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 20890626
1-(3-Fluorophenyl)-3-[5-[2-[(2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea
CID 59268806
4-({3H-Imidazo[4,5-C]pyridin-2-ylsulfanyl}methyl)-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 20890471

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;ethane;propane?
The IUPAC name of 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;ethane;propane (CID 143964548) is 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;ethane;propane.
What is the SMILES notation for 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;ethane;propane?
The canonical SMILES for 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;ethane;propane is CC.CC.CCC.CN(C)CCCOc1ccc(-c2nc3c(NCCc4cnc(NC(=O)Nc5ccccc5)s4)ncnc3o2)cc1.
What is the InChIKey of 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;ethane;propane?
The InChIKey is ZRVGXCGWFGRCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O3S.C3H8.2C2H6/c1-36(2)15-6-16-38-21-11-9-19(10-12-21)25-34-23-24(31-18-32-26(23)39-25)29-14-13-22-17-30-28(40-22)35-27(37)33-20-7-4-3-5-8-20;1-3-2;2*1-2/h3-5,7-12,17-18H,6,13-16H2,1-2H3,(H,29,31,32)(H2,30,33,35,37);3H2,1-2H3;2*1-2H3.
What are the key properties of 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;ethane;propane?
1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;ethane;propane has a molecular weight of 662.91 g/mol, XLogP of 8.84, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;ethane;propane is sourced from PubChem (CID 143964548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).