2-ethyl-N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide

C21H29N5O3S2 — CID 3220469

IUPAC2-ethyl-N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCC(CC)C(=O)Nc1nnc(SCC(=O)N2CCN(c3ccc(OC)cc3)CC2)s1
InChIInChI=1S/C21H29N5O3S2/c1-4-15(5-2)19(28)22-20-23-24-21(31-20)30-14-18(27)26-12-10-25(11-13-26)16-6-8-17(29-3)9-7-16/h6-9,15H,4-5,10-14H2,1-3H3,(H,22,23,28)
InChIKeyFAEKWLPOAVEHCW-UHFFFAOYSA-N
MW463.63 g/mol
LogP3.36
Rot. Bonds9

About 2-ethyl-N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide

2-ethyl-N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 3220469) has the molecular formula C21H29N5O3S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 2-ethyl-N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID3220469
Molecular FormulaC21H29N5O3S2
Molecular Weight463.63 g/mol
Exact Mass463.17
IUPAC Name2-ethyl-N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCC(CC)C(=O)Nc1nnc(SCC(=O)N2CCN(c3ccc(OC)cc3)CC2)s1
InChIInChI=1S/C21H29N5O3S2/c1-4-15(5-2)19(28)22-20-23-24-21(31-20)30-14-18(27)26-12-10-25(11-13-26)16-6-8-17(29-3)9-7-16/h6-9,15H,4-5,10-14H2,1-3H3,(H,22,23,28)
InChIKeyFAEKWLPOAVEHCW-UHFFFAOYSA-N
XLogP3.36
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
CID 1470574
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 33274379
3-[[5-(2-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 33348483
N-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide
CID 18553372
2-ethyl-N-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridinyl]butanamide
CID 113031151
ethyl 2-[2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2998339
1-[2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxamide
CID 9221380
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 27764868
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3229528
(2S)-2-(4-methoxyphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100601405
N-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 3990328
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 2-ethyl-N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide (CID 3220469) is 2-ethyl-N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 2-ethyl-N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 2-ethyl-N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide is CCC(CC)C(=O)Nc1nnc(SCC(=O)N2CCN(c3ccc(OC)cc3)CC2)s1.
What is the InChIKey of 2-ethyl-N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is FAEKWLPOAVEHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S2/c1-4-15(5-2)19(28)22-20-23-24-21(31-20)30-14-18(27)26-12-10-25(11-13-26)16-6-8-17(29-3)9-7-16/h6-9,15H,4-5,10-14H2,1-3H3,(H,22,23,28).
What are the key properties of 2-ethyl-N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
2-ethyl-N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 463.63 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 3220469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).