[5-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-pyrrolidin-1-ylmethanone

C22H25N5OS — CID 42289174

IUPAC[5-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-pyrrolidin-1-ylmethanone
SMILESCc1c(CN(C)Cc2c(C(=O)N3CCCC3)nc3sccn23)[nH]c2ccccc12
InChIInChI=1S/C22H25N5OS/c1-15-16-7-3-4-8-17(16)23-18(15)13-25(2)14-19-20(21(28)26-9-5-6-10-26)24-22-27(19)11-12-29-22/h3-4,7-8,11-12,23H,5-6,9-10,13-14H2,1-2H3
InChIKeyHIXIRQNJGWBYLN-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.05
Rot. Bonds5

About [5-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-pyrrolidin-1-ylmethanone

[5-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-pyrrolidin-1-ylmethanone (PubChem CID 42289174) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is [5-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-pyrrolidin-1-ylmethanone
PubChem CID42289174
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name[5-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-pyrrolidin-1-ylmethanone
SMILESCc1c(CN(C)Cc2c(C(=O)N3CCCC3)nc3sccn23)[nH]c2ccccc12
InChIInChI=1S/C22H25N5OS/c1-15-16-7-3-4-8-17(16)23-18(15)13-25(2)14-19-20(21(28)26-9-5-6-10-26)24-22-27(19)11-12-29-22/h3-4,7-8,11-12,23H,5-6,9-10,13-14H2,1-2H3
InChIKeyHIXIRQNJGWBYLN-UHFFFAOYSA-N
XLogP4.05
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

[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
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-[[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
[5-[[[1-(2-methoxyethyl)piperidin-4-yl]methyl-methylamino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-piperidin-1-ylmethanone
CID 42290230
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
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CID 45212751
[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
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pyrrolidin-1-yl-[5-[[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone
CID 31054593
[5-[[(3R)-4-methyl-3-phenylpiperazin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-piperidin-1-ylmethanone
CID 124758325
pyrrolidin-1-yl-[5-[[[(2R)-1-thiophen-3-ylpropan-2-yl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone
CID 29087709
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Frequently Asked Questions

What is the IUPAC name of [5-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [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) is [5-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-pyrrolidin-1-ylmethanone is Cc1c(CN(C)Cc2c(C(=O)N3CCCC3)nc3sccn23)[nH]c2ccccc12.
What is the InChIKey of [5-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is HIXIRQNJGWBYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-15-16-7-3-4-8-17(16)23-18(15)13-25(2)14-19-20(21(28)26-9-5-6-10-26)24-22-27(19)11-12-29-22/h3-4,7-8,11-12,23H,5-6,9-10,13-14H2,1-2H3.
What are the key properties of [5-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-pyrrolidin-1-ylmethanone?
[5-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 407.54 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42289174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).