[5-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C21H25N7O2S — CID 25287530

IUPAC[5-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2nc3sccn3c2CN(C)Cc2ccc3nonc3c2)CC1
InChIInChI=1S/C21H25N7O2S/c1-25-6-3-7-27(9-8-25)20(29)19-18(28-10-11-31-21(28)22-19)14-26(2)13-15-4-5-16-17(12-15)24-30-23-16/h4-5,10-12H,3,6-9,13-14H2,1-2H3
InChIKeyREEIQLXSJCCTCU-UHFFFAOYSA-N
MW439.55 g/mol
LogP2.34
Rot. Bonds5

About [5-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[5-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 25287530) has the molecular formula C21H25N7O2S and a molecular weight of 439.55 g/mol. Its IUPAC name is [5-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[5-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID25287530
Molecular FormulaC21H25N7O2S
Molecular Weight439.55 g/mol
Exact Mass439.18
IUPAC Name[5-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2nc3sccn3c2CN(C)Cc2ccc3nonc3c2)CC1
InChIInChI=1S/C21H25N7O2S/c1-25-6-3-7-27(9-8-25)20(29)19-18(28-10-11-31-21(28)22-19)14-26(2)13-15-4-5-16-17(12-15)24-30-23-16/h4-5,10-12H,3,6-9,13-14H2,1-2H3
InChIKeyREEIQLXSJCCTCU-UHFFFAOYSA-N
XLogP2.34
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [5-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone with MolForge

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Related Compounds

azocan-1-yl-[5-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone
CID 30852089
[5-[[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-pyrrolidin-1-ylmethanone
CID 28783501
[5-[[ethyl(2-pyrazol-1-ylethyl)amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28641621
[5-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 45200191
[5-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-pyrrolidin-1-ylmethanone
CID 42289174
[5-[[[1-(2-methoxyethyl)piperidin-4-yl]methyl-methylamino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-piperidin-1-ylmethanone
CID 42290230
methyl 2-[[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]-4-methylsulfanylbutanoate
CID 45247970
azocan-1-yl-[5-[[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone
CID 45182905
piperidin-1-yl-[5-(thiomorpholin-4-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]methanone
CID 31005446
[5-[[2-(4-propan-2-yloxyphenyl)ethylamino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-pyrrolidin-1-ylmethanone
CID 31016740
azocan-1-yl-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]methanone
CID 25274060
2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137303323

Frequently Asked Questions

What is the IUPAC name of [5-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [5-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 25287530) is [5-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [5-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [5-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2nc3sccn3c2CN(C)Cc2ccc3nonc3c2)CC1.
What is the InChIKey of [5-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is REEIQLXSJCCTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2S/c1-25-6-3-7-27(9-8-25)20(29)19-18(28-10-11-31-21(28)22-19)14-26(2)13-15-4-5-16-17(12-15)24-30-23-16/h4-5,10-12H,3,6-9,13-14H2,1-2H3.
What are the key properties of [5-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[5-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 439.55 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 25287530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).