1-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-3-(3-methoxyphenyl)urea

C25H22N6O4S — CID 11684784

IUPAC1-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc3nc(Nc4ncnc5cc(OC)c(OC)cc45)sc3c2)c1
InChIInChI=1S/C25H22N6O4S/c1-33-16-6-4-5-14(9-16)28-24(32)29-15-7-8-18-22(10-15)36-25(30-18)31-23-17-11-20(34-2)21(35-3)12-19(17)26-13-27-23/h4-13H,1-3H3,(H2,28,29,32)(H,26,27,30,31)
InChIKeyVRKHWDRUSWGEDP-UHFFFAOYSA-N
MW502.56 g/mol
LogP5.65
Rot. Bonds7

About 1-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-3-(3-methoxyphenyl)urea

1-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-3-(3-methoxyphenyl)urea (PubChem CID 11684784) has the molecular formula C25H22N6O4S and a molecular weight of 502.56 g/mol. Its IUPAC name is 1-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-3-(3-methoxyphenyl)urea
PubChem CID11684784
Molecular FormulaC25H22N6O4S
Molecular Weight502.56 g/mol
Exact Mass502.14
IUPAC Name1-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc3nc(Nc4ncnc5cc(OC)c(OC)cc45)sc3c2)c1
InChIInChI=1S/C25H22N6O4S/c1-33-16-6-4-5-14(9-16)28-24(32)29-15-7-8-18-22(10-15)36-25(30-18)31-23-17-11-20(34-2)21(35-3)12-19(17)26-13-27-23/h4-13H,1-3H3,(H2,28,29,32)(H,26,27,30,31)
InChIKeyVRKHWDRUSWGEDP-UHFFFAOYSA-N
XLogP5.65
TPSA119.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-3-(3-methoxyphenyl)urea with MolForge

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Related Compounds

1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]-3-(3-methylphenyl)urea
CID 51347470
1-(3-acetylphenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
CID 44569443
1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
CID 44569335
5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methoxybenzamide
CID 87889506
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1,3-benzothiazol-6-yl]urea
CID 11721663
1-(3-methoxyphenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea
CID 162395384
1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea
CID 44569793
1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51348659
N-[2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 17273906
1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea
CID 44569611
2-[7-methoxy-4-(3-methoxyanilino)quinazolin-6-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide
CID 163360022
1-(2,4-difluorophenyl)-3-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]urea
CID 51347321

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-3-(3-methoxyphenyl)urea (CID 11684784) is 1-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2ccc3nc(Nc4ncnc5cc(OC)c(OC)cc45)sc3c2)c1.
What is the InChIKey of 1-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is VRKHWDRUSWGEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O4S/c1-33-16-6-4-5-14(9-16)28-24(32)29-15-7-8-18-22(10-15)36-25(30-18)31-23-17-11-20(34-2)21(35-3)12-19(17)26-13-27-23/h4-13H,1-3H3,(H2,28,29,32)(H,26,27,30,31).
What are the key properties of 1-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-3-(3-methoxyphenyl)urea?
1-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 502.56 g/mol, XLogP of 5.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 11684784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).