3-methyl-N-[5-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]butanamide

C18H25N5O3S2 — CID 22517590

IUPAC3-methyl-N-[5-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCc1ccccc1N1CCN(S(=O)(=O)c2nnc(NC(=O)CC(C)C)s2)CC1
InChIInChI=1S/C18H25N5O3S2/c1-13(2)12-16(24)19-17-20-21-18(27-17)28(25,26)23-10-8-22(9-11-23)15-7-5-4-6-14(15)3/h4-7,13H,8-12H2,1-3H3,(H,19,20,24)
InChIKeyPVRDDWOAJSFCNL-UHFFFAOYSA-N
MW423.56 g/mol
LogP2.34
Rot. Bonds6

About 3-methyl-N-[5-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]butanamide

3-methyl-N-[5-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 22517590) has the molecular formula C18H25N5O3S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-methyl-N-[5-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[5-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID22517590
Molecular FormulaC18H25N5O3S2
Molecular Weight423.56 g/mol
Exact Mass423.14
IUPAC Name3-methyl-N-[5-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCc1ccccc1N1CCN(S(=O)(=O)c2nnc(NC(=O)CC(C)C)s2)CC1
InChIInChI=1S/C18H25N5O3S2/c1-13(2)12-16(24)19-17-20-21-18(27-17)28(25,26)23-10-8-22(9-11-23)15-7-5-4-6-14(15)3/h4-7,13H,8-12H2,1-3H3,(H,19,20,24)
InChIKeyPVRDDWOAJSFCNL-UHFFFAOYSA-N
XLogP2.34
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 3-methyl-N-[5-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]butanamide (CID 22517590) is 3-methyl-N-[5-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[5-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 3-methyl-N-[5-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]butanamide is Cc1ccccc1N1CCN(S(=O)(=O)c2nnc(NC(=O)CC(C)C)s2)CC1.
What is the InChIKey of 3-methyl-N-[5-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is PVRDDWOAJSFCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S2/c1-13(2)12-16(24)19-17-20-21-18(27-17)28(25,26)23-10-8-22(9-11-23)15-7-5-4-6-14(15)3/h4-7,13H,8-12H2,1-3H3,(H,19,20,24).
What are the key properties of 3-methyl-N-[5-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]butanamide?
3-methyl-N-[5-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 423.56 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 22517590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).