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

C20H17N5O2S3 — CID 4785677

IUPAC2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc(-c2csc(NC(=O)CSc3nnc(Nc4ccccc4)s3)n2)cc1
InChIInChI=1S/C20H17N5O2S3/c1-27-15-9-7-13(8-10-15)16-11-28-18(22-16)23-17(26)12-29-20-25-24-19(30-20)21-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,21,24)(H,22,23,26)
InChIKeyUNPMRJQMMTVMFR-UHFFFAOYSA-N
MW455.59 g/mol
LogP5.14
Rot. Bonds8

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

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 4785677) has the molecular formula C20H17N5O2S3 and a molecular weight of 455.59 g/mol. Its IUPAC name is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID4785677
Molecular FormulaC20H17N5O2S3
Molecular Weight455.59 g/mol
Exact Mass455.05
IUPAC Name2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc(-c2csc(NC(=O)CSc3nnc(Nc4ccccc4)s3)n2)cc1
InChIInChI=1S/C20H17N5O2S3/c1-27-15-9-7-13(8-10-15)16-11-28-18(22-16)23-17(26)12-29-20-25-24-19(30-20)21-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,21,24)(H,22,23,26)
InChIKeyUNPMRJQMMTVMFR-UHFFFAOYSA-N
XLogP5.14
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.59
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide (CID 4785677) is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide is COc1ccc(-c2csc(NC(=O)CSc3nnc(Nc4ccccc4)s3)n2)cc1.
What is the InChIKey of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is UNPMRJQMMTVMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S3/c1-27-15-9-7-13(8-10-15)16-11-28-18(22-16)23-17(26)12-29-20-25-24-19(30-20)21-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,21,24)(H,22,23,26).
What are the key properties of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 455.59 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 4785677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).