methyl 4-[4-(4-thiophen-3-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]benzoate

C20H19N3O3S2 — CID 71811056

IUPACmethyl 4-[4-(4-thiophen-3-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(c3nc(-c4ccsc4)cs3)CC2)cc1
InChIInChI=1S/C20H19N3O3S2/c1-26-19(25)15-4-2-14(3-5-15)18(24)22-7-9-23(10-8-22)20-21-17(13-28-20)16-6-11-27-12-16/h2-6,11-13H,7-10H2,1H3
InChIKeyVOYRWWKXBQPNEX-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.62
Rot. Bonds4

About methyl 4-[4-(4-thiophen-3-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]benzoate

methyl 4-[4-(4-thiophen-3-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]benzoate (PubChem CID 71811056) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is methyl 4-[4-(4-thiophen-3-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-thiophen-3-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]benzoate
PubChem CID71811056
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC Namemethyl 4-[4-(4-thiophen-3-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(c3nc(-c4ccsc4)cs3)CC2)cc1
InChIInChI=1S/C20H19N3O3S2/c1-26-19(25)15-4-2-14(3-5-15)18(24)22-7-9-23(10-8-22)20-21-17(13-28-20)16-6-11-27-12-16/h2-6,11-13H,7-10H2,1H3
InChIKeyVOYRWWKXBQPNEX-UHFFFAOYSA-N
XLogP3.62
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2,5-dimethylfuran-3-yl)-[4-(4-thiophen-3-yl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 71811046
(4-chlorophenyl)-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 45076516
1-[4-[4-(4-thiophen-3-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 90601680
[3-(tetrazol-1-yl)phenyl]-[4-(4-thiophen-3-yl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 90601690
(E)-3-thiophen-2-yl-1-[4-(4-thiophen-3-yl-1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 71811050
(3,4-dimethoxyphenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 133371022
2-pyridin-3-yloxy-1-[4-(4-thiophen-3-yl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 90601687
2-(1-methylindol-3-yl)-1-[4-(4-thiophen-3-yl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 90601675
(3,4-difluorophenyl)-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 1447469
2-(4-cyclopropylsulfonylpiperazin-1-yl)-4-thiophen-3-yl-1,3-thiazole
CID 71811083
4-methoxy-N'-[2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetyl]benzohydrazide
CID 3223640
1-[4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone
CID 46907737

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-thiophen-3-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[4-(4-thiophen-3-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]benzoate (CID 71811056) is methyl 4-[4-(4-thiophen-3-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[4-(4-thiophen-3-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[4-(4-thiophen-3-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCN(c3nc(-c4ccsc4)cs3)CC2)cc1.
What is the InChIKey of methyl 4-[4-(4-thiophen-3-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]benzoate?
The InChIKey is VOYRWWKXBQPNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-26-19(25)15-4-2-14(3-5-15)18(24)22-7-9-23(10-8-22)20-21-17(13-28-20)16-6-11-27-12-16/h2-6,11-13H,7-10H2,1H3.
What are the key properties of methyl 4-[4-(4-thiophen-3-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]benzoate?
methyl 4-[4-(4-thiophen-3-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]benzoate has a molecular weight of 413.52 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-thiophen-3-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]benzoate is sourced from PubChem (CID 71811056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).