2-[2-[(3-methoxyphenoxy)methyl]pyrrol-1-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole

C19H23N5O2S — CID 177379844

IUPAC2-[2-[(3-methoxyphenoxy)methyl]pyrrol-1-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole
SMILESCOc1cccc(OCc2cccn2-c2nnc(N3CCN(C)CC3)s2)c1
InChIInChI=1S/C19H23N5O2S/c1-22-9-11-23(12-10-22)18-20-21-19(27-18)24-8-4-5-15(24)14-26-17-7-3-6-16(13-17)25-2/h3-8,13H,9-12,14H2,1-2H3
InChIKeyQIAZRRAJZGCQCW-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.67
Rot. Bonds6

About 2-[2-[(3-methoxyphenoxy)methyl]pyrrol-1-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole

2-[2-[(3-methoxyphenoxy)methyl]pyrrol-1-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole (PubChem CID 177379844) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[2-[(3-methoxyphenoxy)methyl]pyrrol-1-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-[(3-methoxyphenoxy)methyl]pyrrol-1-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole
PubChem CID177379844
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Name2-[2-[(3-methoxyphenoxy)methyl]pyrrol-1-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole
SMILESCOc1cccc(OCc2cccn2-c2nnc(N3CCN(C)CC3)s2)c1
InChIInChI=1S/C19H23N5O2S/c1-22-9-11-23(12-10-22)18-20-21-19(27-18)24-8-4-5-15(24)14-26-17-7-3-6-16(13-17)25-2/h3-8,13H,9-12,14H2,1-2H3
InChIKeyQIAZRRAJZGCQCW-UHFFFAOYSA-N
XLogP2.67
TPSA55.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline
CID 20926691
1-(4-ethoxyphenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine
CID 20926715
2-[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]-5-propyl-1,3,4-thiadiazole
CID 131896517
N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-2,4-dimethoxyaniline
CID 46281779
N-(3,5-dimethoxyphenyl)-1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide
CID 46335739
2-[2-(piperidin-1-ylmethyl)pyrrol-1-yl]-5-pyrrolidin-1-yl-1,3,4-thiadiazole
CID 20926616
1,3-dimethoxybenzene;ethane;1-methyl-4-phenylpiperazine
CID 171522133
N-(2,4-dimethoxyphenyl)-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide
CID 46335757
N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethoxyaniline
CID 46281727
7-fluoro-2-[(3-methoxyphenoxy)methyl]-1-methylindole
CID 117183688
2-[(3-methoxyphenoxy)methyl]-1-methylindol-7-amine
CID 117183684
2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122343448

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methoxyphenoxy)methyl]pyrrol-1-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-[2-[(3-methoxyphenoxy)methyl]pyrrol-1-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole (CID 177379844) is 2-[2-[(3-methoxyphenoxy)methyl]pyrrol-1-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-[(3-methoxyphenoxy)methyl]pyrrol-1-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-[(3-methoxyphenoxy)methyl]pyrrol-1-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole is COc1cccc(OCc2cccn2-c2nnc(N3CCN(C)CC3)s2)c1.
What is the InChIKey of 2-[2-[(3-methoxyphenoxy)methyl]pyrrol-1-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole?
The InChIKey is QIAZRRAJZGCQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-22-9-11-23(12-10-22)18-20-21-19(27-18)24-8-4-5-15(24)14-26-17-7-3-6-16(13-17)25-2/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 2-[2-[(3-methoxyphenoxy)methyl]pyrrol-1-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole?
2-[2-[(3-methoxyphenoxy)methyl]pyrrol-1-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole has a molecular weight of 385.49 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methoxyphenoxy)methyl]pyrrol-1-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 177379844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).