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

C24H27N5O3S2 — CID 18553372

IUPACN-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)s2)cc1
InChIInChI=1S/C24H27N5O3S2/c1-17(2)32-20-10-8-18(9-11-20)22(31)25-23-26-27-24(34-23)33-16-21(30)29-14-12-28(13-15-29)19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3,(H,25,26,31)
InChIKeyHJWCBWQVLIQCRJ-UHFFFAOYSA-N
MW497.65 g/mol
LogP4.02
Rot. Bonds8

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

N-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 18553372) has the molecular formula C24H27N5O3S2 and a molecular weight of 497.65 g/mol. Its IUPAC name is N-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide
PubChem CID18553372
Molecular FormulaC24H27N5O3S2
Molecular Weight497.65 g/mol
Exact Mass497.16
IUPAC NameN-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)s2)cc1
InChIInChI=1S/C24H27N5O3S2/c1-17(2)32-20-10-8-18(9-11-20)22(31)25-23-26-27-24(34-23)33-16-21(30)29-14-12-28(13-15-29)19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3,(H,25,26,31)
InChIKeyHJWCBWQVLIQCRJ-UHFFFAOYSA-N
XLogP4.02
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide
CID 18864357
4-methyl-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 171989597
2-ethyl-N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 3220469
N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
CID 1470574
N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1294254
N-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 3990328
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide
CID 35271464
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 5187790
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4276006
N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 3220468
ethyl 2-[[5-[(4-phenylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4604072
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 55469732

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]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide (CID 18553372) is N-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)s2)cc1.
What is the InChIKey of N-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide?
The InChIKey is HJWCBWQVLIQCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S2/c1-17(2)32-20-10-8-18(9-11-20)22(31)25-23-26-27-24(34-23)33-16-21(30)29-14-12-28(13-15-29)19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3,(H,25,26,31).
What are the key properties of N-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide?
N-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide has a molecular weight of 497.65 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 18553372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).