2-[4-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide

C21H28N4O3S2 — CID 112773553

IUPAC2-[4-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2nc(CN3CCN(C4CCS(=O)(=O)C4)CC3)cs2)cc1
InChIInChI=1S/C21H28N4O3S2/c1-16-2-4-17(5-3-16)22-20(26)12-21-23-18(14-29-21)13-24-7-9-25(10-8-24)19-6-11-30(27,28)15-19/h2-5,14,19H,6-13,15H2,1H3,(H,22,26)
InChIKeyBULSERHQJSCHRR-UHFFFAOYSA-N
MW448.61 g/mol
LogP1.94
Rot. Bonds6

About 2-[4-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide

2-[4-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (PubChem CID 112773553) has the molecular formula C21H28N4O3S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-[4-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
PubChem CID112773553
Molecular FormulaC21H28N4O3S2
Molecular Weight448.61 g/mol
Exact Mass448.16
IUPAC Name2-[4-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2nc(CN3CCN(C4CCS(=O)(=O)C4)CC3)cs2)cc1
InChIInChI=1S/C21H28N4O3S2/c1-16-2-4-17(5-3-16)22-20(26)12-21-23-18(14-29-21)13-24-7-9-25(10-8-24)19-6-11-30(27,28)15-19/h2-5,14,19H,6-13,15H2,1H3,(H,22,26)
InChIKeyBULSERHQJSCHRR-UHFFFAOYSA-N
XLogP1.94
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 111496477
N-cyclopropyl-2-[4-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propanamide
CID 78831738
2-[4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 11940369
2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 9006638
(3R)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 8971441
N-(4-methylphenyl)-2-[4-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 78836411
4-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8600244
2-[4-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 41105532
N-[4-(azepan-1-yl)phenyl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetamide
CID 22108504
N-(4-bromophenyl)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanamide
CID 112840363
N-(2,5-dimethylphenyl)-2-[4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 78807716
2-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 25482594

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (CID 112773553) is 2-[4-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cc2nc(CN3CCN(C4CCS(=O)(=O)C4)CC3)cs2)cc1.
What is the InChIKey of 2-[4-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is BULSERHQJSCHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S2/c1-16-2-4-17(5-3-16)22-20(26)12-21-23-18(14-29-21)13-24-7-9-25(10-8-24)19-6-11-30(27,28)15-19/h2-5,14,19H,6-13,15H2,1H3,(H,22,26).
What are the key properties of 2-[4-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
2-[4-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 448.61 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 112773553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).