2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

C27H27F3N4O5S2 — CID 46869916

IUPAC2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOCCOc1cc2ncnc(Sc3nc(C)c(CC(=O)Nc4ccc(C(F)(F)F)cc4)s3)c2cc1OCCOC
InChIInChI=1S/C27H27F3N4O5S2/c1-16-23(14-24(35)34-18-6-4-17(5-7-18)27(28,29)30)40-26(33-16)41-25-19-12-21(38-10-8-36-2)22(39-11-9-37-3)13-20(19)31-15-32-25/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,34,35)
InChIKeyGRVKXJKSTRIZKS-UHFFFAOYSA-N
MW608.66 g/mol
LogP5.80
Rot. Bonds13

About 2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 46869916) has the molecular formula C27H27F3N4O5S2 and a molecular weight of 608.66 g/mol. Its IUPAC name is 2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID46869916
Molecular FormulaC27H27F3N4O5S2
Molecular Weight608.66 g/mol
Exact Mass608.14
IUPAC Name2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOCCOc1cc2ncnc(Sc3nc(C)c(CC(=O)Nc4ccc(C(F)(F)F)cc4)s3)c2cc1OCCOC
InChIInChI=1S/C27H27F3N4O5S2/c1-16-23(14-24(35)34-18-6-4-17(5-7-18)27(28,29)30)40-26(33-16)41-25-19-12-21(38-10-8-36-2)22(39-11-9-37-3)13-20(19)31-15-32-25/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,34,35)
InChIKeyGRVKXJKSTRIZKS-UHFFFAOYSA-N
XLogP5.80
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.66
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 46869916) is 2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is COCCOc1cc2ncnc(Sc3nc(C)c(CC(=O)Nc4ccc(C(F)(F)F)cc4)s3)c2cc1OCCOC.
What is the InChIKey of 2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GRVKXJKSTRIZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O5S2/c1-16-23(14-24(35)34-18-6-4-17(5-7-18)27(28,29)30)40-26(33-16)41-25-19-12-21(38-10-8-36-2)22(39-11-9-37-3)13-20(19)31-15-32-25/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,34,35).
What are the key properties of 2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 608.66 g/mol, XLogP of 5.80, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 46869916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).