2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide

C18H23N5OS2 — CID 4544442

IUPAC2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide
SMILESC=CCN1CCN(c2ccc(NC(=O)CSc3nnc(C)s3)cc2)CC1
InChIInChI=1S/C18H23N5OS2/c1-3-8-22-9-11-23(12-10-22)16-6-4-15(5-7-16)19-17(24)13-25-18-21-20-14(2)26-18/h3-7H,1,8-13H2,2H3,(H,19,24)
InChIKeyOQFXMZYQLISXIR-UHFFFAOYSA-N
MW389.55 g/mol
LogP2.89
Rot. Bonds7

About 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide (PubChem CID 4544442) has the molecular formula C18H23N5OS2 and a molecular weight of 389.55 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide
PubChem CID4544442
Molecular FormulaC18H23N5OS2
Molecular Weight389.55 g/mol
Exact Mass389.13
IUPAC Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide
SMILESC=CCN1CCN(c2ccc(NC(=O)CSc3nnc(C)s3)cc2)CC1
InChIInChI=1S/C18H23N5OS2/c1-3-8-22-9-11-23(12-10-22)16-6-4-15(5-7-16)19-17(24)13-25-18-21-20-14(2)26-18/h3-7H,1,8-13H2,2H3,(H,19,24)
InChIKeyOQFXMZYQLISXIR-UHFFFAOYSA-N
XLogP2.89
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 3574156
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide
CID 3886802
2-[[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4149083
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(2-phenylethenyl)phenyl]acetamide
CID 606943
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide
CID 51579867
2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 7894523
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide
CID 5164964
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 700874
N-(4-chlorophenyl)-2-[[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30863368
2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide
CID 6382477
N-(4-morpholin-4-ylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4781023
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 4254373

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide (CID 4544442) is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide is C=CCN1CCN(c2ccc(NC(=O)CSc3nnc(C)s3)cc2)CC1.
What is the InChIKey of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is OQFXMZYQLISXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS2/c1-3-8-22-9-11-23(12-10-22)16-6-4-15(5-7-16)19-17(24)13-25-18-21-20-14(2)26-18/h3-7H,1,8-13H2,2H3,(H,19,24).
What are the key properties of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide?
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 389.55 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 4544442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).