N-[4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide

C22H23ClN4O2S2 — CID 3647952

IUPACN-[4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
SMILESO=C(CSC1=NCCS1)Nc1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C22H23ClN4O2S2/c23-17-3-1-2-16(14-17)21(29)27-11-9-26(10-12-27)19-6-4-18(5-7-19)25-20(28)15-31-22-24-8-13-30-22/h1-7,14H,8-13,15H2,(H,25,28)
InChIKeyIUTWRPRLKIJMKU-UHFFFAOYSA-N
MW475.04 g/mol
LogP4.08
Rot. Bonds5

About N-[4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide

N-[4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide (PubChem CID 3647952) has the molecular formula C22H23ClN4O2S2 and a molecular weight of 475.04 g/mol. Its IUPAC name is N-[4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
PubChem CID3647952
Molecular FormulaC22H23ClN4O2S2
Molecular Weight475.04 g/mol
Exact Mass474.10
IUPAC NameN-[4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
SMILESO=C(CSC1=NCCS1)Nc1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C22H23ClN4O2S2/c23-17-3-1-2-16(14-17)21(29)27-11-9-26(10-12-27)19-6-4-18(5-7-19)25-20(28)15-31-22-24-8-13-30-22/h1-7,14H,8-13,15H2,(H,25,28)
InChIKeyIUTWRPRLKIJMKU-UHFFFAOYSA-N
XLogP4.08
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.04
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 4283347
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 3435498
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 3670644
2-(4-chlorophenyl)sulfanyl-N-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 4544621
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide
CID 3886802
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 4546501
4-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 1133694
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 2963777
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 4012973
[4-(3-chlorophenyl)piperazin-1-yl]-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanone
CID 112768153
N-(5-chloro-2-fluorophenyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 17403421
N-(2-benzoyl-4-chlorophenyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 5155089

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide?
The IUPAC name of N-[4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide (CID 3647952) is N-[4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-[4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide?
The canonical SMILES for N-[4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide is O=C(CSC1=NCCS1)Nc1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of N-[4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide?
The InChIKey is IUTWRPRLKIJMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S2/c23-17-3-1-2-16(14-17)21(29)27-11-9-26(10-12-27)19-6-4-18(5-7-19)25-20(28)15-31-22-24-8-13-30-22/h1-7,14H,8-13,15H2,(H,25,28).
What are the key properties of N-[4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide?
N-[4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide has a molecular weight of 475.04 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 3647952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).