[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone

C26H26N4O2S — CID 3938997

IUPAC[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone
SMILESCOc1cccc(Cc2nsc(N3CCN(C(=O)c4ccc5ccccc5c4)C(C)C3)n2)c1
InChIInChI=1S/C26H26N4O2S/c1-18-17-29(26-27-24(28-33-26)15-19-6-5-9-23(14-19)32-2)12-13-30(18)25(31)22-11-10-20-7-3-4-8-21(20)16-22/h3-11,14,16,18H,12-13,15,17H2,1-2H3
InChIKeyYFCDXKRQOZZDTP-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.64
Rot. Bonds5

About [4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone

[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone (PubChem CID 3938997) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is [4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone
PubChem CID3938997
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone
SMILESCOc1cccc(Cc2nsc(N3CCN(C(=O)c4ccc5ccccc5c4)C(C)C3)n2)c1
InChIInChI=1S/C26H26N4O2S/c1-18-17-29(26-27-24(28-33-26)15-19-6-5-9-23(14-19)32-2)12-13-30(18)25(31)22-11-10-20-7-3-4-8-21(20)16-22/h3-11,14,16,18H,12-13,15,17H2,1-2H3
InChIKeyYFCDXKRQOZZDTP-UHFFFAOYSA-N
XLogP4.64
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3,4-dichlorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 42665116
[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 5015593
1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 5037446
2-(4-methoxyphenyl)-1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 5161595
1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]octan-1-one
CID 4692020
1-adamantyl-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 3983990
N-(4-bromophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide
CID 3268069
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 3693329
[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 3476062
[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 42665100
(2R)-1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-2-chloropropan-1-one
CID 7327580
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 4285488

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone?
The IUPAC name of [4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone (CID 3938997) is [4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone.
What is the SMILES notation for [4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone?
The canonical SMILES for [4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone is COc1cccc(Cc2nsc(N3CCN(C(=O)c4ccc5ccccc5c4)C(C)C3)n2)c1.
What is the InChIKey of [4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone?
The InChIKey is YFCDXKRQOZZDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-18-17-29(26-27-24(28-33-26)15-19-6-5-9-23(14-19)32-2)12-13-30(18)25(31)22-11-10-20-7-3-4-8-21(20)16-22/h3-11,14,16,18H,12-13,15,17H2,1-2H3.
What are the key properties of [4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone?
[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone has a molecular weight of 458.59 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone is sourced from PubChem (CID 3938997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).