3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide

C30H27N5O4S2 — CID 23945093

IUPAC3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCOc1ccc(-c2csc(NC(=O)CCSc3nnc(-c4ccc(OC)cc4)c(-c4ccc(OC)cc4)n3)n2)cc1
InChIInChI=1S/C30H27N5O4S2/c1-37-22-10-4-19(5-11-22)25-18-41-29(31-25)32-26(36)16-17-40-30-33-27(20-6-12-23(38-2)13-7-20)28(34-35-30)21-8-14-24(39-3)15-9-21/h4-15,18H,16-17H2,1-3H3,(H,31,32,36)
InChIKeyUBRUVYJQYXGZCS-UHFFFAOYSA-N
MW585.71 g/mol
LogP6.48
Rot. Bonds11

About 3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide

3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 23945093) has the molecular formula C30H27N5O4S2 and a molecular weight of 585.71 g/mol. Its IUPAC name is 3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID23945093
Molecular FormulaC30H27N5O4S2
Molecular Weight585.71 g/mol
Exact Mass585.15
IUPAC Name3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCOc1ccc(-c2csc(NC(=O)CCSc3nnc(-c4ccc(OC)cc4)c(-c4ccc(OC)cc4)n3)n2)cc1
InChIInChI=1S/C30H27N5O4S2/c1-37-22-10-4-19(5-11-22)25-18-41-29(31-25)32-26(36)16-17-40-30-33-27(20-6-12-23(38-2)13-7-20)28(34-35-30)21-8-14-24(39-3)15-9-21/h4-15,18H,16-17H2,1-3H3,(H,31,32,36)
InChIKeyUBRUVYJQYXGZCS-UHFFFAOYSA-N
XLogP6.48
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41324837
3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]propanamide
CID 23889174
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 23998442
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41324868
3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 23745940
3-acetamido-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 2090742
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
CID 18585602
N-[4-(acetylsulfamoyl)phenyl]-3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]propanamide
CID 25035336
3-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 39766703
3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 23917412
2-(4-chlorophenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 8748052
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3971135

Frequently Asked Questions

What is the IUPAC name of 3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide (CID 23945093) is 3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide is COc1ccc(-c2csc(NC(=O)CCSc3nnc(-c4ccc(OC)cc4)c(-c4ccc(OC)cc4)n3)n2)cc1.
What is the InChIKey of 3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is UBRUVYJQYXGZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O4S2/c1-37-22-10-4-19(5-11-22)25-18-41-29(31-25)32-26(36)16-17-40-30-33-27(20-6-12-23(38-2)13-7-20)28(34-35-30)21-8-14-24(39-3)15-9-21/h4-15,18H,16-17H2,1-3H3,(H,31,32,36).
What are the key properties of 3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?
3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 585.71 g/mol, XLogP of 6.48, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 23945093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).