N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C21H19N5O2S3 — CID 5114416

IUPACN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2csc(NC(=O)CSc3nnc(Nc4ccccc4C)s3)n2)cc1
InChIInChI=1S/C21H19N5O2S3/c1-13-5-3-4-6-16(13)22-20-25-26-21(31-20)30-12-18(27)24-19-23-17(11-29-19)14-7-9-15(28-2)10-8-14/h3-11H,12H2,1-2H3,(H,22,25)(H,23,24,27)
InChIKeyYDWUHYUPMCYUPC-UHFFFAOYSA-N
MW469.62 g/mol
LogP5.45
Rot. Bonds8

About N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 5114416) has the molecular formula C21H19N5O2S3 and a molecular weight of 469.62 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID5114416
Molecular FormulaC21H19N5O2S3
Molecular Weight469.62 g/mol
Exact Mass469.07
IUPAC NameN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2csc(NC(=O)CSc3nnc(Nc4ccccc4C)s3)n2)cc1
InChIInChI=1S/C21H19N5O2S3/c1-13-5-3-4-6-16(13)22-20-25-26-21(31-20)30-12-18(27)24-19-23-17(11-29-19)14-7-9-15(28-2)10-8-14/h3-11H,12H2,1-2H3,(H,22,25)(H,23,24,27)
InChIKeyYDWUHYUPMCYUPC-UHFFFAOYSA-N
XLogP5.45
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.62
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 5114416) is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1ccc(-c2csc(NC(=O)CSc3nnc(Nc4ccccc4C)s3)n2)cc1.
What is the InChIKey of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is YDWUHYUPMCYUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S3/c1-13-5-3-4-6-16(13)22-20-25-26-21(31-20)30-12-18(27)24-19-23-17(11-29-19)14-7-9-15(28-2)10-8-14/h3-11H,12H2,1-2H3,(H,22,25)(H,23,24,27).
What are the key properties of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 469.62 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5114416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).