5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

C23H25N5O3S — CID 46354488

IUPAC5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)CCc3nnc(C(=O)Nc4ccccc4)s3)CC2)cc1
InChIInChI=1S/C23H25N5O3S/c1-31-19-9-7-18(8-10-19)27-13-15-28(16-14-27)21(29)12-11-20-25-26-23(32-20)22(30)24-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H,24,30)
InChIKeyPDVOHIBUQOISCR-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.08
Rot. Bonds7

About 5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46354488) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID46354488
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)CCc3nnc(C(=O)Nc4ccccc4)s3)CC2)cc1
InChIInChI=1S/C23H25N5O3S/c1-31-19-9-7-18(8-10-19)27-13-15-28(16-14-27)21(29)12-11-20-25-26-23(32-20)22(30)24-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H,24,30)
InChIKeyPDVOHIBUQOISCR-UHFFFAOYSA-N
XLogP3.08
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320178
5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354460
N-(4-methoxyphenyl)-5-[3-oxo-3-(2-phenylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354578
5-[4-(azepan-1-yl)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320288
5-[4-(benzylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320073
5-[3-(2-methoxyethylamino)-3-oxopropyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354580
5-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319383
N-(4-methoxyphenyl)-5-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354581
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 110389220
5-[3-(2-methoxyanilino)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354505
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-phenylethylamino)propan-1-one
CID 109024278
4-methoxy-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983942

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 46354488) is 5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is COc1ccc(N2CCN(C(=O)CCc3nnc(C(=O)Nc4ccccc4)s3)CC2)cc1.
What is the InChIKey of 5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is PDVOHIBUQOISCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-31-19-9-7-18(8-10-19)27-13-15-28(16-14-27)21(29)12-11-20-25-26-23(32-20)22(30)24-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H,24,30).
What are the key properties of 5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46354488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).