N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide

C22H26N4O2S — CID 170057840

IUPACN-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide
SMILESCC1CCC(c2nc3cc(C(C)(C)O)c(NC(=O)c4ccncn4)cc3s2)CC1
InChIInChI=1S/C22H26N4O2S/c1-13-4-6-14(7-5-13)21-26-18-10-15(22(2,3)28)17(11-19(18)29-21)25-20(27)16-8-9-23-12-24-16/h8-14,28H,4-7H2,1-3H3,(H,25,27)
InChIKeyXOIZICYABCJVKO-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.86
Rot. Bonds4

About N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide

N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide (PubChem CID 170057840) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide
PubChem CID170057840
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide
SMILESCC1CCC(c2nc3cc(C(C)(C)O)c(NC(=O)c4ccncn4)cc3s2)CC1
InChIInChI=1S/C22H26N4O2S/c1-13-4-6-14(7-5-13)21-26-18-10-15(22(2,3)28)17(11-19(18)29-21)25-20(27)16-8-9-23-12-24-16/h8-14,28H,4-7H2,1-3H3,(H,25,27)
InChIKeyXOIZICYABCJVKO-UHFFFAOYSA-N
XLogP4.86
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide
CID 156533442
N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylcyclohexyl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide
CID 156530239
N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide
CID 156530619
4-fluoro-N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylcyclohexyl)-1,3-benzothiazol-6-yl]-6-methylpyridine-2-carboxamide
CID 158724150
N-[2-(4-ethylcyclohexyl)-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 156795526
N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(1,1-difluoroethyl)pyridine-2-carboxamide
CID 156794494
N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol
CID 157030410
N-[6-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)indazol-5-yl]pyridine-2-carboxamide
CID 167156198
N-[5-methoxy-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 164566846
methanol;methyl 2-cyclohexyl-6-(pyridine-2-carbonylamino)-1,3-benzothiazole-5-carboxylate
CID 156794747
N-[2-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide
CID 159414805
N-[6-methoxy-2-(4-methylcyclohexyl)indazol-5-yl]pyrimidine-4-carboxamide
CID 155448826

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide (CID 170057840) is N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide is CC1CCC(c2nc3cc(C(C)(C)O)c(NC(=O)c4ccncn4)cc3s2)CC1.
What is the InChIKey of N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide?
The InChIKey is XOIZICYABCJVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-13-4-6-14(7-5-13)21-26-18-10-15(22(2,3)28)17(11-19(18)29-21)25-20(27)16-8-9-23-12-24-16/h8-14,28H,4-7H2,1-3H3,(H,25,27).
What are the key properties of N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide?
N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide has a molecular weight of 410.54 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 170057840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).