N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide

C17H21N5O2S2 — CID 35271464

IUPACN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide
SMILESCSc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccc3)CC2)s1
InChIInChI=1S/C17H21N5O2S2/c1-25-17-20-19-16(26-17)18-14(23)7-8-15(24)22-11-9-21(10-12-22)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,18,19,23)
InChIKeyOUHWVVPBVUVDED-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.33
Rot. Bonds6

About N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide

N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide (PubChem CID 35271464) has the molecular formula C17H21N5O2S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide.

Molecular Properties

Compound NameN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide
PubChem CID35271464
Molecular FormulaC17H21N5O2S2
Molecular Weight391.52 g/mol
Exact Mass391.11
IUPAC NameN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide
SMILESCSc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccc3)CC2)s1
InChIInChI=1S/C17H21N5O2S2/c1-25-17-20-19-16(26-17)18-14(23)7-8-15(24)22-11-9-21(10-12-22)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,18,19,23)
InChIKeyOUHWVVPBVUVDED-UHFFFAOYSA-N
XLogP2.33
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.33
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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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanamide
CID 1402444
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
CID 1400831
4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2028338
tert-butyl 4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]-1,4-diazepane-1-carboxylate
CID 95752650
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide
CID 3889750
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 1396983
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 51235450
N-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide
CID 18553372
4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 1402982
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 5179103

Frequently Asked Questions

What is the IUPAC name of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide?
The IUPAC name of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide (CID 35271464) is N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide.
What is the SMILES notation for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide?
The canonical SMILES for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide is CSc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccc3)CC2)s1.
What is the InChIKey of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide?
The InChIKey is OUHWVVPBVUVDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S2/c1-25-17-20-19-16(26-17)18-14(23)7-8-15(24)22-11-9-21(10-12-22)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,18,19,23).
What are the key properties of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide?
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide has a molecular weight of 391.52 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide is sourced from PubChem (CID 35271464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).