1-[4-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one

C28H26Cl2N4O2S — CID 23969396

IUPAC1-[4-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCC(c2nc(C(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)cs2)CC1
InChIInChI=1S/C28H26Cl2N4O2S/c29-23-8-7-22(18-24(23)30)32-14-16-34(17-15-32)28(36)25-19-37-27(31-25)21-10-12-33(13-11-21)26(35)9-6-20-4-2-1-3-5-20/h1-5,7-8,18-19,21H,10-17H2
InChIKeyZZTLIEKTRFSEOE-UHFFFAOYSA-N
MW553.52 g/mol
LogP5.17
Rot. Bonds3

About 1-[4-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one

1-[4-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one (PubChem CID 23969396) has the molecular formula C28H26Cl2N4O2S and a molecular weight of 553.52 g/mol. Its IUPAC name is 1-[4-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[4-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
PubChem CID23969396
Molecular FormulaC28H26Cl2N4O2S
Molecular Weight553.52 g/mol
Exact Mass552.12
IUPAC Name1-[4-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCC(c2nc(C(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)cs2)CC1
InChIInChI=1S/C28H26Cl2N4O2S/c29-23-8-7-22(18-24(23)30)32-14-16-34(17-15-32)28(36)25-19-37-27(31-25)21-10-12-33(13-11-21)26(35)9-6-20-4-2-1-3-5-20/h1-5,7-8,18-19,21H,10-17H2
InChIKeyZZTLIEKTRFSEOE-UHFFFAOYSA-N
XLogP5.17
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.52
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-[4-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one (CID 23969396) is 1-[4-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-[4-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-[4-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one is O=C(C#Cc1ccccc1)N1CCC(c2nc(C(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)cs2)CC1.
What is the InChIKey of 1-[4-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one?
The InChIKey is ZZTLIEKTRFSEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O2S/c29-23-8-7-22(18-24(23)30)32-14-16-34(17-15-32)28(36)25-19-37-27(31-25)21-10-12-33(13-11-21)26(35)9-6-20-4-2-1-3-5-20/h1-5,7-8,18-19,21H,10-17H2.
What are the key properties of 1-[4-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one?
1-[4-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one has a molecular weight of 553.52 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 23969396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).