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

C20H27N5O2S — CID 166356275

IUPAC3-methyl-N-[2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-oxo-1-phenylethyl]butanamide
SMILESCc1nnc(N2CCN(C(=O)C(NC(=O)CC(C)C)c3ccccc3)CC2)s1
InChIInChI=1S/C20H27N5O2S/c1-14(2)13-17(26)21-18(16-7-5-4-6-8-16)19(27)24-9-11-25(12-10-24)20-23-22-15(3)28-20/h4-8,14,18H,9-13H2,1-3H3,(H,21,26)
InChIKeyPNGPRCGKNQFCAS-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.40
Rot. Bonds6

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

3-methyl-N-[2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-oxo-1-phenylethyl]butanamide (PubChem CID 166356275) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 3-methyl-N-[2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-oxo-1-phenylethyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-oxo-1-phenylethyl]butanamide
PubChem CID166356275
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name3-methyl-N-[2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-oxo-1-phenylethyl]butanamide
SMILESCc1nnc(N2CCN(C(=O)C(NC(=O)CC(C)C)c3ccccc3)CC2)s1
InChIInChI=1S/C20H27N5O2S/c1-14(2)13-17(26)21-18(16-7-5-4-6-8-16)19(27)24-9-11-25(12-10-24)20-23-22-15(3)28-20/h4-8,14,18H,9-13H2,1-3H3,(H,21,26)
InChIKeyPNGPRCGKNQFCAS-UHFFFAOYSA-N
XLogP2.40
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]propanamide
CID 110286989
3-methyl-N-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;hydrochloride
CID 119539222
1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 108729555
N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]butanamide
CID 110286990
2-[4-methylsulfanyl-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione
CID 108729492
(2-fluorophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108753220
N-(2-amino-2-hydroxyimino-1-phenylethyl)-3-methylbutanamide
CID 76891327
(3aS,6aR)-2-[2-(3-methylbutanoylamino)-2-phenylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682711
N-[2-[4-(2,3-dihydro-1H-inden-5-yl)piperazin-1-yl]-2-oxo-1-phenylethyl]propanamide
CID 166203255
N-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-methylbutanamide
CID 42698664
3-(4-methylphenyl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]propanamide
CID 110306196
3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 108729598

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-oxo-1-phenylethyl]butanamide?
The IUPAC name of 3-methyl-N-[2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-oxo-1-phenylethyl]butanamide (CID 166356275) is 3-methyl-N-[2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-oxo-1-phenylethyl]butanamide.
What is the SMILES notation for 3-methyl-N-[2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-oxo-1-phenylethyl]butanamide?
The canonical SMILES for 3-methyl-N-[2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-oxo-1-phenylethyl]butanamide is Cc1nnc(N2CCN(C(=O)C(NC(=O)CC(C)C)c3ccccc3)CC2)s1.
What is the InChIKey of 3-methyl-N-[2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-oxo-1-phenylethyl]butanamide?
The InChIKey is PNGPRCGKNQFCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-14(2)13-17(26)21-18(16-7-5-4-6-8-16)19(27)24-9-11-25(12-10-24)20-23-22-15(3)28-20/h4-8,14,18H,9-13H2,1-3H3,(H,21,26).
What are the key properties of 3-methyl-N-[2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-oxo-1-phenylethyl]butanamide?
3-methyl-N-[2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-oxo-1-phenylethyl]butanamide has a molecular weight of 401.54 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-oxo-1-phenylethyl]butanamide is sourced from PubChem (CID 166356275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).