N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-phenylpiperazine-1-carboxamide

C21H22N4O3S — CID 56566646

IUPACN-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccc(CN2C(=O)CSC2=O)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H22N4O3S/c26-19-15-29-21(28)25(19)14-16-6-8-17(9-7-16)22-20(27)24-12-10-23(11-13-24)18-4-2-1-3-5-18/h1-9H,10-15H2,(H,22,27)
InChIKeyIYZGMGCKACLEOX-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.24
Rot. Bonds4

About N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-phenylpiperazine-1-carboxamide

N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-phenylpiperazine-1-carboxamide (PubChem CID 56566646) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-phenylpiperazine-1-carboxamide
PubChem CID56566646
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccc(CN2C(=O)CSC2=O)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H22N4O3S/c26-19-15-29-21(28)25(19)14-16-6-8-17(9-7-16)22-20(27)24-12-10-23(11-13-24)18-4-2-1-3-5-18/h1-9H,10-15H2,(H,22,27)
InChIKeyIYZGMGCKACLEOX-UHFFFAOYSA-N
XLogP3.24
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122078680
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpiperazine-1-carboxamide
CID 108989553
N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-(propanoylamino)piperidine-1-carboxamide
CID 56566588
N-[4-[(2S)-butan-2-yl]phenyl]-4-phenylpiperazine-1-carboxamide
CID 40635402
3-[(4-phenoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 23125222
N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 56566617
2-amino-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]pentanamide;hydrochloride
CID 119311151
1-[(4-chlorophenyl)methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea
CID 56566385
4-benzyl-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 6470727
N-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phenyl]acetamide
CID 17459284
4-(3-chlorophenyl)-N-(4-propylphenyl)piperazine-1-carboxamide
CID 112824938
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide
CID 31401224

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-phenylpiperazine-1-carboxamide?
The IUPAC name of N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-phenylpiperazine-1-carboxamide (CID 56566646) is N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-phenylpiperazine-1-carboxamide is O=C(Nc1ccc(CN2C(=O)CSC2=O)cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-phenylpiperazine-1-carboxamide?
The InChIKey is IYZGMGCKACLEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c26-19-15-29-21(28)25(19)14-16-6-8-17(9-7-16)22-20(27)24-12-10-23(11-13-24)18-4-2-1-3-5-18/h1-9H,10-15H2,(H,22,27).
What are the key properties of N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-phenylpiperazine-1-carboxamide?
N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-phenylpiperazine-1-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 56566646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).