tert-butyl N-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]carbamate

C23H32N6O3S — CID 162419261

IUPACtert-butyl N-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]carbamate
SMILESCN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)OC(C)(C)C)s3)ncnc2c1
InChIInChI=1S/C23H32N6O3S/c1-23(2,3)32-22(30)28-21-25-14-17(33-21)9-10-24-20-18-8-7-16(13-19(18)26-15-27-20)31-12-6-11-29(4)5/h7-8,13-15H,6,9-12H2,1-5H3,(H,24,26,27)(H,25,28,30)
InChIKeyQZBRHWBWGVWMJS-UHFFFAOYSA-N
MW472.62 g/mol
LogP4.42
Rot. Bonds10

About tert-butyl N-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 162419261) has the molecular formula C23H32N6O3S and a molecular weight of 472.62 g/mol. Its IUPAC name is tert-butyl N-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]carbamate
PubChem CID162419261
Molecular FormulaC23H32N6O3S
Molecular Weight472.62 g/mol
Exact Mass472.23
IUPAC Nametert-butyl N-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]carbamate
SMILESCN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)OC(C)(C)C)s3)ncnc2c1
InChIInChI=1S/C23H32N6O3S/c1-23(2,3)32-22(30)28-21-25-14-17(33-21)9-10-24-20-18-8-7-16(13-19(18)26-15-27-20)31-12-6-11-29(4)5/h7-8,13-15H,6,9-12H2,1-5H3,(H,24,26,27)(H,25,28,30)
InChIKeyQZBRHWBWGVWMJS-UHFFFAOYSA-N
XLogP4.42
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 tert-butyl N-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]carbamate (CID 162419261) is tert-butyl N-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]carbamate is CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)OC(C)(C)C)s3)ncnc2c1.
What is the InChIKey of tert-butyl N-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is QZBRHWBWGVWMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3S/c1-23(2,3)32-22(30)28-21-25-14-17(33-21)9-10-24-20-18-8-7-16(13-19(18)26-15-27-20)31-12-6-11-29(4)5/h7-8,13-15H,6,9-12H2,1-5H3,(H,24,26,27)(H,25,28,30).
What are the key properties of tert-butyl N-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 472.62 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 162419261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).