[1-[6-[4-(azocan-1-yl)phenyl]-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone

C29H41N7OS — CID 135186116

IUPAC[1-[6-[4-(azocan-1-yl)phenyl]-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1c(-c2ccc(N3CCCCCCC3)cc2)nc2sc(N3CCC(C(=O)N4CCN(C)CC4)CC3)nn12
InChIInChI=1S/C29H41N7OS/c1-22-26(23-8-10-25(11-9-23)33-14-6-4-3-5-7-15-33)30-28-36(22)31-29(38-28)35-16-12-24(13-17-35)27(37)34-20-18-32(2)19-21-34/h8-11,24H,3-7,12-21H2,1-2H3
InChIKeyIFQFEBJKXYIGBU-UHFFFAOYSA-N
MW535.76 g/mol
LogP4.53
Rot. Bonds4

About [1-[6-[4-(azocan-1-yl)phenyl]-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone

[1-[6-[4-(azocan-1-yl)phenyl]-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 135186116) has the molecular formula C29H41N7OS and a molecular weight of 535.76 g/mol. Its IUPAC name is [1-[6-[4-(azocan-1-yl)phenyl]-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[6-[4-(azocan-1-yl)phenyl]-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID135186116
Molecular FormulaC29H41N7OS
Molecular Weight535.76 g/mol
Exact Mass535.31
IUPAC Name[1-[6-[4-(azocan-1-yl)phenyl]-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1c(-c2ccc(N3CCCCCCC3)cc2)nc2sc(N3CCC(C(=O)N4CCN(C)CC4)CC3)nn12
InChIInChI=1S/C29H41N7OS/c1-22-26(23-8-10-25(11-9-23)33-14-6-4-3-5-7-15-33)30-28-36(22)31-29(38-28)35-16-12-24(13-17-35)27(37)34-20-18-32(2)19-21-34/h8-11,24H,3-7,12-21H2,1-2H3
InChIKeyIFQFEBJKXYIGBU-UHFFFAOYSA-N
XLogP4.53
TPSA60.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.76
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 20906766
(4-methyl-1,4-diazepan-1-yl)-[1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]methanone
CID 135186598
[4-[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-cyclobutylmethanone
CID 50825773
[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 20906770
cyclobutyl-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113079016
ethane;(1-methylpiperidin-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 171069680
6-phenyl-2-piperidin-1-ylimidazo[2,1-b][1,3,4]thiadiazol-5-amine
CID 158163312
[4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 50825840
4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-methylpiperazine-1-carboxamide
CID 50825509
[1-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-(4-propylpiperazin-1-yl)methanone
CID 20906917
cyclopentyl-[4-[5-(cyclopentylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]methanone
CID 50825777
(4-methylpiperazin-1-yl)-[1-(5-thiophen-2-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)piperidin-4-yl]methanone
CID 53187374

Frequently Asked Questions

What is the IUPAC name of [1-[6-[4-(azocan-1-yl)phenyl]-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-[6-[4-(azocan-1-yl)phenyl]-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 135186116) is [1-[6-[4-(azocan-1-yl)phenyl]-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[6-[4-(azocan-1-yl)phenyl]-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[6-[4-(azocan-1-yl)phenyl]-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone is Cc1c(-c2ccc(N3CCCCCCC3)cc2)nc2sc(N3CCC(C(=O)N4CCN(C)CC4)CC3)nn12.
What is the InChIKey of [1-[6-[4-(azocan-1-yl)phenyl]-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is IFQFEBJKXYIGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7OS/c1-22-26(23-8-10-25(11-9-23)33-14-6-4-3-5-7-15-33)30-28-36(22)31-29(38-28)35-16-12-24(13-17-35)27(37)34-20-18-32(2)19-21-34/h8-11,24H,3-7,12-21H2,1-2H3.
What are the key properties of [1-[6-[4-(azocan-1-yl)phenyl]-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[1-[6-[4-(azocan-1-yl)phenyl]-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 535.76 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[4-(azocan-1-yl)phenyl]-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 135186116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).