N-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide

C18H23N5O2S2 — CID 980311

IUPACN-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)s1
InChIInChI=1S/C18H23N5O2S2/c1-2-6-15(24)19-17-20-21-18(27-17)26-13-16(25)23-11-9-22(10-12-23)14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3,(H,19,20,24)
InChIKeyNATNYUKLMZZALW-UHFFFAOYSA-N
MW405.55 g/mol
LogP2.72
Rot. Bonds7

About N-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide

N-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 980311) has the molecular formula C18H23N5O2S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is N-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID980311
Molecular FormulaC18H23N5O2S2
Molecular Weight405.55 g/mol
Exact Mass405.13
IUPAC NameN-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)s1
InChIInChI=1S/C18H23N5O2S2/c1-2-6-15(24)19-17-20-21-18(27-17)26-13-16(25)23-11-9-22(10-12-23)14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3,(H,19,20,24)
InChIKeyNATNYUKLMZZALW-UHFFFAOYSA-N
XLogP2.72
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 52.72
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 N-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of N-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide (CID 980311) is N-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for N-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide is CCCC(=O)Nc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)s1.
What is the InChIKey of N-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is NATNYUKLMZZALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S2/c1-2-6-15(24)19-17-20-21-18(27-17)26-13-16(25)23-11-9-22(10-12-23)14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3,(H,19,20,24).
What are the key properties of N-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
N-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 405.55 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 980311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).