azocan-1-yl-[5-[[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone

C20H28N6OS — CID 26399392

IUPACazocan-1-yl-[5-[[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone
SMILESCc1cc(CN(C)Cc2c(C(=O)N3CCCCCCC3)nc3sccn23)n[nH]1
InChIInChI=1S/C20H28N6OS/c1-15-12-16(23-22-15)13-24(2)14-17-18(21-20-26(17)10-11-28-20)19(27)25-8-6-4-3-5-7-9-25/h10-12H,3-9,13-14H2,1-2H3,(H,22,23)
InChIKeyNMBXMUVJYJPLNZ-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.47
Rot. Bonds5

About azocan-1-yl-[5-[[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone

azocan-1-yl-[5-[[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone (PubChem CID 26399392) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is azocan-1-yl-[5-[[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[5-[[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone
PubChem CID26399392
Molecular FormulaC20H28N6OS
Molecular Weight400.55 g/mol
Exact Mass400.20
IUPAC Nameazocan-1-yl-[5-[[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone
SMILESCc1cc(CN(C)Cc2c(C(=O)N3CCCCCCC3)nc3sccn23)n[nH]1
InChIInChI=1S/C20H28N6OS/c1-15-12-16(23-22-15)13-24(2)14-17-18(21-20-26(17)10-11-28-20)19(27)25-8-6-4-3-5-7-9-25/h10-12H,3-9,13-14H2,1-2H3,(H,22,23)
InChIKeyNMBXMUVJYJPLNZ-UHFFFAOYSA-N
XLogP3.47
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[5-[[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone?
The IUPAC name of azocan-1-yl-[5-[[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone (CID 26399392) is azocan-1-yl-[5-[[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone.
What is the SMILES notation for azocan-1-yl-[5-[[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone?
The canonical SMILES for azocan-1-yl-[5-[[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone is Cc1cc(CN(C)Cc2c(C(=O)N3CCCCCCC3)nc3sccn23)n[nH]1.
What is the InChIKey of azocan-1-yl-[5-[[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone?
The InChIKey is NMBXMUVJYJPLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6OS/c1-15-12-16(23-22-15)13-24(2)14-17-18(21-20-26(17)10-11-28-20)19(27)25-8-6-4-3-5-7-9-25/h10-12H,3-9,13-14H2,1-2H3,(H,22,23).
What are the key properties of azocan-1-yl-[5-[[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone?
azocan-1-yl-[5-[[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone has a molecular weight of 400.55 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[5-[[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone is sourced from PubChem (CID 26399392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).