N-(3-chlorophenyl)-2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide

C22H19ClN4O3S2 — CID 46869786

IUPACN-(3-chlorophenyl)-2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
SMILESCOc1cc2ncnc(Sc3nc(C)c(CC(=O)Nc4cccc(Cl)c4)s3)c2cc1OC
InChIInChI=1S/C22H19ClN4O3S2/c1-12-19(10-20(28)27-14-6-4-5-13(23)7-14)31-22(26-12)32-21-15-8-17(29-2)18(30-3)9-16(15)24-11-25-21/h4-9,11H,10H2,1-3H3,(H,27,28)
InChIKeyOJHHPUCPMBUZJM-UHFFFAOYSA-N
MW487.01 g/mol
LogP5.40
Rot. Bonds7

About N-(3-chlorophenyl)-2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide

N-(3-chlorophenyl)-2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide (PubChem CID 46869786) has the molecular formula C22H19ClN4O3S2 and a molecular weight of 487.01 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
PubChem CID46869786
Molecular FormulaC22H19ClN4O3S2
Molecular Weight487.01 g/mol
Exact Mass486.06
IUPAC NameN-(3-chlorophenyl)-2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
SMILESCOc1cc2ncnc(Sc3nc(C)c(CC(=O)Nc4cccc(Cl)c4)s3)c2cc1OC
InChIInChI=1S/C22H19ClN4O3S2/c1-12-19(10-20(28)27-14-6-4-5-13(23)7-14)31-22(26-12)32-21-15-8-17(29-2)18(30-3)9-16(15)24-11-25-21/h4-9,11H,10H2,1-3H3,(H,27,28)
InChIKeyOJHHPUCPMBUZJM-UHFFFAOYSA-N
XLogP5.40
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.01
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide (CID 46869786) is N-(3-chlorophenyl)-2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide is COc1cc2ncnc(Sc3nc(C)c(CC(=O)Nc4cccc(Cl)c4)s3)c2cc1OC.
What is the InChIKey of N-(3-chlorophenyl)-2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?
The InChIKey is OJHHPUCPMBUZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S2/c1-12-19(10-20(28)27-14-6-4-5-13(23)7-14)31-22(26-12)32-21-15-8-17(29-2)18(30-3)9-16(15)24-11-25-21/h4-9,11H,10H2,1-3H3,(H,27,28).
What are the key properties of N-(3-chlorophenyl)-2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?
N-(3-chlorophenyl)-2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide has a molecular weight of 487.01 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 46869786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).