N-(2-chlorophenyl)-2-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]acetamide

C16H20ClN5OS2 — CID 29103255

IUPACN-(2-chlorophenyl)-2-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]acetamide
SMILESCc1nn(CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)c(=S)s1
InChIInChI=1S/C16H20ClN5OS2/c1-12-19-22(16(24)25-12)11-21-8-6-20(7-9-21)10-15(23)18-14-5-3-2-4-13(14)17/h2-5H,6-11H2,1H3,(H,18,23)
InChIKeyPCLVGAQSXWQRSI-UHFFFAOYSA-N
MW397.96 g/mol
LogP2.85
Rot. Bonds5

About N-(2-chlorophenyl)-2-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]acetamide

N-(2-chlorophenyl)-2-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]acetamide (PubChem CID 29103255) has the molecular formula C16H20ClN5OS2 and a molecular weight of 397.96 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]acetamide
PubChem CID29103255
Molecular FormulaC16H20ClN5OS2
Molecular Weight397.96 g/mol
Exact Mass397.08
IUPAC NameN-(2-chlorophenyl)-2-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]acetamide
SMILESCc1nn(CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)c(=S)s1
InChIInChI=1S/C16H20ClN5OS2/c1-12-19-22(16(24)25-12)11-21-8-6-20(7-9-21)10-15(23)18-14-5-3-2-4-13(14)17/h2-5H,6-11H2,1H3,(H,18,23)
InChIKeyPCLVGAQSXWQRSI-UHFFFAOYSA-N
XLogP2.85
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.96
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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N-(2-chlorophenyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 2608315
N-(2-chlorophenyl)-2-(4-prop-2-ynylpiperazin-1-yl)acetamide
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N-(2-chlorophenyl)-2-[4-(3-methylbut-2-enyl)piperazin-1-yl]acetamide
CID 8800016
N-(2-chlorophenyl)-2-[4-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]acetamide
CID 24503747
N-(2-chlorophenyl)-2-[4-(2-methoxyethyl)piperazin-1-yl]acetamide
CID 34708396
N-(2-chlorophenyl)-2-[4-[2-(2,6-diethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 29161563
N-(2-chlorophenyl)-2-[4-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperazin-1-yl]acetamide
CID 29161558

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]acetamide (CID 29103255) is N-(2-chlorophenyl)-2-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]acetamide is Cc1nn(CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)c(=S)s1.
What is the InChIKey of N-(2-chlorophenyl)-2-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]acetamide?
The InChIKey is PCLVGAQSXWQRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5OS2/c1-12-19-22(16(24)25-12)11-21-8-6-20(7-9-21)10-15(23)18-14-5-3-2-4-13(14)17/h2-5H,6-11H2,1H3,(H,18,23).
What are the key properties of N-(2-chlorophenyl)-2-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]acetamide?
N-(2-chlorophenyl)-2-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]acetamide has a molecular weight of 397.96 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 29103255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).