2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclohexylacetamide

C28H31N5O2S — CID 70977201

IUPAC2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclohexylacetamide
SMILESCc1nc(NC(C)c2cccc(OCC(=O)NC3CCCCC3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C28H31N5O2S/c1-18(20-7-6-10-23(13-20)35-16-28(34)33-22-8-4-3-5-9-22)30-27-15-25(31-19(2)32-27)21-11-12-24-26(14-21)36-17-29-24/h6-7,10-15,17-18,22H,3-5,8-9,16H2,1-2H3,(H,33,34)(H,30,31,32)
InChIKeyYTAYKCJEWTWNAI-UHFFFAOYSA-N
MW501.66 g/mol
LogP6.06
Rot. Bonds8

About 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclohexylacetamide

2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclohexylacetamide (PubChem CID 70977201) has the molecular formula C28H31N5O2S and a molecular weight of 501.66 g/mol. Its IUPAC name is 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclohexylacetamide
PubChem CID70977201
Molecular FormulaC28H31N5O2S
Molecular Weight501.66 g/mol
Exact Mass501.22
IUPAC Name2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclohexylacetamide
SMILESCc1nc(NC(C)c2cccc(OCC(=O)NC3CCCCC3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C28H31N5O2S/c1-18(20-7-6-10-23(13-20)35-16-28(34)33-22-8-4-3-5-9-22)30-27-15-25(31-19(2)32-27)21-11-12-24-26(14-21)36-17-29-24/h6-7,10-15,17-18,22H,3-5,8-9,16H2,1-2H3,(H,33,34)(H,30,31,32)
InChIKeyYTAYKCJEWTWNAI-UHFFFAOYSA-N
XLogP6.06
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.66
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclohexylacetamide with MolForge

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Related Compounds

N-{4-[(6-{4-[(1S)-1-phenylethyl]piperazin-1-yl}pyrimidin-4-yl)oxy]-1,3-benzothiazol-2-yl}acetamide
CID 16748582
N-{4-[(6-{4-[(1S)-1-phenylpropyl]piperazin-1-yl}pyrimidin-4-yl)oxy]-1,3-benzothiazol-2-yl}acetamide
CID 16748583
N-(6-(2-(4-methoxyphenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182281
N-(6-(2-(2-Methoxyphenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182562
N-(6-(2-Phenoxypyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182565
N-(6-(2-(4-Methoxybenzyloxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182867
N-(6-(2-(3-Methoxyphenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182868
N-(6-(2-(3-Methoxybenzyloxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 51357946
N-propan-2-yl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide
CID 124159154
N-propan-2-yl-2-[3-[7-[4-(1H-pyrazol-4-yl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenoxy]acetamide
CID 124159182
1-(4-Methoxyphenyl)-3-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]amino]methyl]phenyl]urea
CID 137633471
N-(4-methylbenzo[d]thiazol-2-yl)-2-phenoxy-N-(pyridin-3-ylmethyl)acetamide
CID 16032610

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclohexylacetamide?
The IUPAC name of 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclohexylacetamide (CID 70977201) is 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclohexylacetamide?
The canonical SMILES for 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclohexylacetamide is Cc1nc(NC(C)c2cccc(OCC(=O)NC3CCCCC3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclohexylacetamide?
The InChIKey is YTAYKCJEWTWNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2S/c1-18(20-7-6-10-23(13-20)35-16-28(34)33-22-8-4-3-5-9-22)30-27-15-25(31-19(2)32-27)21-11-12-24-26(14-21)36-17-29-24/h6-7,10-15,17-18,22H,3-5,8-9,16H2,1-2H3,(H,33,34)(H,30,31,32).
What are the key properties of 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclohexylacetamide?
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclohexylacetamide has a molecular weight of 501.66 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclohexylacetamide is sourced from PubChem (CID 70977201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).