N-[2-[[6-[[2-[cyclohexyl(methyl)amino]-1,3-benzothiazol-6-yl]oxy]pyrimidin-4-yl]amino]ethyl]acetamide

C22H28N6O2S — CID 25118853

IUPACN-[2-[[6-[[2-[cyclohexyl(methyl)amino]-1,3-benzothiazol-6-yl]oxy]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cc(Oc2ccc3nc(N(C)C4CCCCC4)sc3c2)ncn1
InChIInChI=1S/C22H28N6O2S/c1-15(29)23-10-11-24-20-13-21(26-14-25-20)30-17-8-9-18-19(12-17)31-22(27-18)28(2)16-6-4-3-5-7-16/h8-9,12-14,16H,3-7,10-11H2,1-2H3,(H,23,29)(H,24,25,26)
InChIKeyPCIMPIZUMJQYBB-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.20
Rot. Bonds8

About N-[2-[[6-[[2-[cyclohexyl(methyl)amino]-1,3-benzothiazol-6-yl]oxy]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[6-[[2-[cyclohexyl(methyl)amino]-1,3-benzothiazol-6-yl]oxy]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 25118853) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[2-[[6-[[2-[cyclohexyl(methyl)amino]-1,3-benzothiazol-6-yl]oxy]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[6-[[2-[cyclohexyl(methyl)amino]-1,3-benzothiazol-6-yl]oxy]pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID25118853
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC NameN-[2-[[6-[[2-[cyclohexyl(methyl)amino]-1,3-benzothiazol-6-yl]oxy]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cc(Oc2ccc3nc(N(C)C4CCCCC4)sc3c2)ncn1
InChIInChI=1S/C22H28N6O2S/c1-15(29)23-10-11-24-20-13-21(26-14-25-20)30-17-8-9-18-19(12-17)31-22(27-18)28(2)16-6-4-3-5-7-16/h8-9,12-14,16H,3-7,10-11H2,1-2H3,(H,23,29)(H,24,25,26)
InChIKeyPCIMPIZUMJQYBB-UHFFFAOYSA-N
XLogP4.20
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[[6-[[2-[cyclohexyl(methyl)amino]-1,3-benzothiazol-6-yl]oxy]pyrimidin-4-yl]amino]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclohexyl-N,6-dimethyl-1,3-benzothiazol-2-amine
CID 130399393
N-cyclopentyl-6-fluoro-N-methyl-1,3-benzothiazol-2-amine;2,6-dimethoxybenzamide
CID 144829927
N'-cyclopentyl-N-(6-methoxypyrimidin-4-yl)-N'-methylethane-1,2-diamine
CID 66327031
4-cyclohexyloxy-N-[2-[3-(dimethylamino)propyl]-1,3-benzothiazol-6-yl]benzamide
CID 71069277
2-[[6-[cyclohexyl(methyl)amino]pyrimidin-4-yl]amino]ethanethiol
CID 115264417
N-[(2S)-1-[4-[(2-ethoxy-1,3-benzothiazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide
CID 122497729
cyclohexyl N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrimidin-4-yl]carbamate
CID 134203882
4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N,N-dimethylpyridine-2-carboxamide
CID 152984627
N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]acetamide
CID 79143005
2-acetamido-2-amino-N-propan-2-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 145148912
6-acetamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)hexanamide
CID 78799553
N-[3-[cyclohexyl(methyl)amino]propyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 126478993

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[[2-[cyclohexyl(methyl)amino]-1,3-benzothiazol-6-yl]oxy]pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[6-[[2-[cyclohexyl(methyl)amino]-1,3-benzothiazol-6-yl]oxy]pyrimidin-4-yl]amino]ethyl]acetamide (CID 25118853) is N-[2-[[6-[[2-[cyclohexyl(methyl)amino]-1,3-benzothiazol-6-yl]oxy]pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[6-[[2-[cyclohexyl(methyl)amino]-1,3-benzothiazol-6-yl]oxy]pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[6-[[2-[cyclohexyl(methyl)amino]-1,3-benzothiazol-6-yl]oxy]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1cc(Oc2ccc3nc(N(C)C4CCCCC4)sc3c2)ncn1.
What is the InChIKey of N-[2-[[6-[[2-[cyclohexyl(methyl)amino]-1,3-benzothiazol-6-yl]oxy]pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is PCIMPIZUMJQYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-15(29)23-10-11-24-20-13-21(26-14-25-20)30-17-8-9-18-19(12-17)31-22(27-18)28(2)16-6-4-3-5-7-16/h8-9,12-14,16H,3-7,10-11H2,1-2H3,(H,23,29)(H,24,25,26).
What are the key properties of N-[2-[[6-[[2-[cyclohexyl(methyl)amino]-1,3-benzothiazol-6-yl]oxy]pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[6-[[2-[cyclohexyl(methyl)amino]-1,3-benzothiazol-6-yl]oxy]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 440.57 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[[2-[cyclohexyl(methyl)amino]-1,3-benzothiazol-6-yl]oxy]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 25118853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).