2-[[4-(4-chlorophenyl)oxan-4-yl]amino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone

C22H26ClN3O3S — CID 86899712

IUPAC2-[[4-(4-chlorophenyl)oxan-4-yl]amino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CNC1(c2ccc(Cl)cc2)CCOCC1)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C22H26ClN3O3S/c23-18-5-3-17(4-6-18)22(7-13-29-14-8-22)24-16-20(27)25-9-11-26(12-10-25)21(28)19-2-1-15-30-19/h1-6,15,24H,7-14,16H2
InChIKeyJCDSISFPPKDDDW-UHFFFAOYSA-N
MW447.99 g/mol
LogP2.98
Rot. Bonds5

About 2-[[4-(4-chlorophenyl)oxan-4-yl]amino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone

2-[[4-(4-chlorophenyl)oxan-4-yl]amino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 86899712) has the molecular formula C22H26ClN3O3S and a molecular weight of 447.99 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)oxan-4-yl]amino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)oxan-4-yl]amino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID86899712
Molecular FormulaC22H26ClN3O3S
Molecular Weight447.99 g/mol
Exact Mass447.14
IUPAC Name2-[[4-(4-chlorophenyl)oxan-4-yl]amino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CNC1(c2ccc(Cl)cc2)CCOCC1)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C22H26ClN3O3S/c23-18-5-3-17(4-6-18)22(7-13-29-14-8-22)24-16-20(27)25-9-11-26(12-10-25)21(28)19-2-1-15-30-19/h1-6,15,24H,7-14,16H2
InChIKeyJCDSISFPPKDDDW-UHFFFAOYSA-N
XLogP2.98
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(4-chlorophenyl)oxan-4-yl]amino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 9022679
2-(5-chloro-2-methylanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 18096648
[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone
CID 20962479
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 65466438
[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4744215
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 60651403
4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid
CID 28708467
3-(4-chlorophenyl)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 3484854
[(1R)-1-(3-chlorophenyl)ethyl]-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium
CID 8710418
(4-morpholin-4-ylsulfonylpiperazin-1-yl)-thiophen-2-ylmethanone
CID 1256130
2-(2-ethylanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 43015996
2-[4-(3-chlorophenyl)piperazin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 17414280

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)oxan-4-yl]amino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[4-(4-chlorophenyl)oxan-4-yl]amino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone (CID 86899712) is 2-[[4-(4-chlorophenyl)oxan-4-yl]amino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)oxan-4-yl]amino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[4-(4-chlorophenyl)oxan-4-yl]amino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone is O=C(CNC1(c2ccc(Cl)cc2)CCOCC1)N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)oxan-4-yl]amino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is JCDSISFPPKDDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3S/c23-18-5-3-17(4-6-18)22(7-13-29-14-8-22)24-16-20(27)25-9-11-26(12-10-25)21(28)19-2-1-15-30-19/h1-6,15,24H,7-14,16H2.
What are the key properties of 2-[[4-(4-chlorophenyl)oxan-4-yl]amino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
2-[[4-(4-chlorophenyl)oxan-4-yl]amino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 447.99 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)oxan-4-yl]amino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 86899712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).