N-(2-ethoxyphenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide

C23H26N4O2S2 — CID 3223666

IUPACN-(2-ethoxyphenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
SMILESCCOc1ccccc1NC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1
InChIInChI=1S/C23H26N4O2S2/c1-3-29-21-10-5-4-9-19(21)24-22(30)26-11-13-27(14-12-26)23-25-20(16-31-23)17-7-6-8-18(15-17)28-2/h4-10,15-16H,3,11-14H2,1-2H3,(H,24,30)
InChIKeyPHKFQSSHBWOEPM-UHFFFAOYSA-N
MW454.62 g/mol
LogP4.74
Rot. Bonds6

About N-(2-ethoxyphenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide

N-(2-ethoxyphenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide (PubChem CID 3223666) has the molecular formula C23H26N4O2S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
PubChem CID3223666
Molecular FormulaC23H26N4O2S2
Molecular Weight454.62 g/mol
Exact Mass454.15
IUPAC NameN-(2-ethoxyphenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
SMILESCCOc1ccccc1NC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1
InChIInChI=1S/C23H26N4O2S2/c1-3-29-21-10-5-4-9-19(21)24-22(30)26-11-13-27(14-12-26)23-25-20(16-31-23)17-7-6-8-18(15-17)28-2/h4-10,15-16H,3,11-14H2,1-2H3,(H,24,30)
InChIKeyPHKFQSSHBWOEPM-UHFFFAOYSA-N
XLogP4.74
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The IUPAC name of N-(2-ethoxyphenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide (CID 3223666) is N-(2-ethoxyphenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-(2-ethoxyphenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide is CCOc1ccccc1NC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1.
What is the InChIKey of N-(2-ethoxyphenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The InChIKey is PHKFQSSHBWOEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S2/c1-3-29-21-10-5-4-9-19(21)24-22(30)26-11-13-27(14-12-26)23-25-20(16-31-23)17-7-6-8-18(15-17)28-2/h4-10,15-16H,3,11-14H2,1-2H3,(H,24,30).
What are the key properties of N-(2-ethoxyphenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
N-(2-ethoxyphenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide has a molecular weight of 454.62 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 3223666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).