N-butyl-2-[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]acetamide

C21H31N3O2S2 — CID 18163281

IUPACN-butyl-2-[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]acetamide
SMILESCCCCNC(=O)CN1CCN(C(=O)c2ccc(C3SCCCS3)cc2)CC1
InChIInChI=1S/C21H31N3O2S2/c1-2-3-9-22-19(25)16-23-10-12-24(13-11-23)20(26)17-5-7-18(8-6-17)21-27-14-4-15-28-21/h5-8,21H,2-4,9-16H2,1H3,(H,22,25)
InChIKeyDGKFFSCRRYCEDL-UHFFFAOYSA-N
MW421.63 g/mol
LogP3.23
Rot. Bonds7

About N-butyl-2-[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]acetamide

N-butyl-2-[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]acetamide (PubChem CID 18163281) has the molecular formula C21H31N3O2S2 and a molecular weight of 421.63 g/mol. Its IUPAC name is N-butyl-2-[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]acetamide
PubChem CID18163281
Molecular FormulaC21H31N3O2S2
Molecular Weight421.63 g/mol
Exact Mass421.19
IUPAC NameN-butyl-2-[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]acetamide
SMILESCCCCNC(=O)CN1CCN(C(=O)c2ccc(C3SCCCS3)cc2)CC1
InChIInChI=1S/C21H31N3O2S2/c1-2-3-9-22-19(25)16-23-10-12-24(13-11-23)20(26)17-5-7-18(8-6-17)21-27-14-4-15-28-21/h5-8,21H,2-4,9-16H2,1H3,(H,22,25)
InChIKeyDGKFFSCRRYCEDL-UHFFFAOYSA-N
XLogP3.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]acetamide
CID 43020080
2-(4-benzoylpiperazin-1-yl)-N-pentylacetamide
CID 8597427
2-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]-N-propylacetamide
CID 134014588
N-butyl-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]acetamide
CID 35357599
N-butyl-2-[4-(furan-3-carbonyl)piperazin-1-yl]acetamide
CID 35358737
2-[4-[4-(1,3-dithiolan-2-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999412
[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone
CID 32758997
N-butyl-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 18163310
N-butyl-2-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]acetamide
CID 46581225
N-butyl-2-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]acetamide
CID 27741719
2-(4-acetylpiperazin-1-yl)-N-butylacetamide
CID 108993129
N-butyl-2-pyrrolidin-1-ylacetamide
CID 110687965

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]acetamide?
The IUPAC name of N-butyl-2-[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]acetamide (CID 18163281) is N-butyl-2-[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-butyl-2-[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-butyl-2-[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]acetamide is CCCCNC(=O)CN1CCN(C(=O)c2ccc(C3SCCCS3)cc2)CC1.
What is the InChIKey of N-butyl-2-[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]acetamide?
The InChIKey is DGKFFSCRRYCEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S2/c1-2-3-9-22-19(25)16-23-10-12-24(13-11-23)20(26)17-5-7-18(8-6-17)21-27-14-4-15-28-21/h5-8,21H,2-4,9-16H2,1H3,(H,22,25).
What are the key properties of N-butyl-2-[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]acetamide?
N-butyl-2-[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]acetamide has a molecular weight of 421.63 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 18163281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).