2-[2-[(7-butoxy-6-methoxyquinazolin-4-yl)amino]-1,3-thiazol-5-yl]-N,N-dimethylacetamide

C20H25N5O3S — CID 58612604

IUPAC2-[2-[(7-butoxy-6-methoxyquinazolin-4-yl)amino]-1,3-thiazol-5-yl]-N,N-dimethylacetamide
SMILESCCCCOc1cc2ncnc(Nc3ncc(CC(=O)N(C)C)s3)c2cc1OC
InChIInChI=1S/C20H25N5O3S/c1-5-6-7-28-17-10-15-14(9-16(17)27-4)19(23-12-22-15)24-20-21-11-13(29-20)8-18(26)25(2)3/h9-12H,5-8H2,1-4H3,(H,21,22,23,24)
InChIKeyNVRXUKGTNHFWHI-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.65
Rot. Bonds9

About 2-[2-[(7-butoxy-6-methoxyquinazolin-4-yl)amino]-1,3-thiazol-5-yl]-N,N-dimethylacetamide

2-[2-[(7-butoxy-6-methoxyquinazolin-4-yl)amino]-1,3-thiazol-5-yl]-N,N-dimethylacetamide (PubChem CID 58612604) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[2-[(7-butoxy-6-methoxyquinazolin-4-yl)amino]-1,3-thiazol-5-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-[(7-butoxy-6-methoxyquinazolin-4-yl)amino]-1,3-thiazol-5-yl]-N,N-dimethylacetamide
PubChem CID58612604
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name2-[2-[(7-butoxy-6-methoxyquinazolin-4-yl)amino]-1,3-thiazol-5-yl]-N,N-dimethylacetamide
SMILESCCCCOc1cc2ncnc(Nc3ncc(CC(=O)N(C)C)s3)c2cc1OC
InChIInChI=1S/C20H25N5O3S/c1-5-6-7-28-17-10-15-14(9-16(17)27-4)19(23-12-22-15)24-20-21-11-13(29-20)8-18(26)25(2)3/h9-12H,5-8H2,1-4H3,(H,21,22,23,24)
InChIKeyNVRXUKGTNHFWHI-UHFFFAOYSA-N
XLogP3.65
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-phenylacetamide
CID 44591701
2-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-(2-methoxyethyl)amino]ethyl dihydrogen phosphate
CID 10394639
tert-butyl N-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]-N-(2-hydroxyethyl)carbamate
CID 87768621
N-(3,4-difluorophenyl)-2-[2-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
CID 87769451
N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine
CID 157222571
2-[2-[[7-[[1-[2-[butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]methoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide
CID 91515428
[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] dihydrogen phosphate
CID 10394271
[4-[4-[[5-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxy-1-piperidin-4-ylbutyl] dihydrogen phosphate
CID 91570903
N-(2,3-difluorophenyl)-2-[2-[[6-methoxy-7-[3-[(2R)-2-(2,2,4,4-tetramethylpentan-3-yl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
CID 87769008
4-bromo-6-butoxy-7-methoxyquinazoline
CID 177191947
ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate
CID 22478301
1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane
CID 142929534

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(7-butoxy-6-methoxyquinazolin-4-yl)amino]-1,3-thiazol-5-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[2-[(7-butoxy-6-methoxyquinazolin-4-yl)amino]-1,3-thiazol-5-yl]-N,N-dimethylacetamide (CID 58612604) is 2-[2-[(7-butoxy-6-methoxyquinazolin-4-yl)amino]-1,3-thiazol-5-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-[(7-butoxy-6-methoxyquinazolin-4-yl)amino]-1,3-thiazol-5-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-[(7-butoxy-6-methoxyquinazolin-4-yl)amino]-1,3-thiazol-5-yl]-N,N-dimethylacetamide is CCCCOc1cc2ncnc(Nc3ncc(CC(=O)N(C)C)s3)c2cc1OC.
What is the InChIKey of 2-[2-[(7-butoxy-6-methoxyquinazolin-4-yl)amino]-1,3-thiazol-5-yl]-N,N-dimethylacetamide?
The InChIKey is NVRXUKGTNHFWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-5-6-7-28-17-10-15-14(9-16(17)27-4)19(23-12-22-15)24-20-21-11-13(29-20)8-18(26)25(2)3/h9-12H,5-8H2,1-4H3,(H,21,22,23,24).
What are the key properties of 2-[2-[(7-butoxy-6-methoxyquinazolin-4-yl)amino]-1,3-thiazol-5-yl]-N,N-dimethylacetamide?
2-[2-[(7-butoxy-6-methoxyquinazolin-4-yl)amino]-1,3-thiazol-5-yl]-N,N-dimethylacetamide has a molecular weight of 415.52 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(7-butoxy-6-methoxyquinazolin-4-yl)amino]-1,3-thiazol-5-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 58612604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).