N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylcyclohexyl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide

C25H32N4O2S — CID 156530239

IUPACN-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylcyclohexyl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nccc(C(=O)Nc2cc3sc(C4CCC(C(C)C)CC4)nc3cc2C(C)(C)O)n1
InChIInChI=1S/C25H32N4O2S/c1-14(2)16-6-8-17(9-7-16)24-29-21-12-18(25(4,5)31)20(13-22(21)32-24)28-23(30)19-10-11-26-15(3)27-19/h10-14,16-17,31H,6-9H2,1-5H3,(H,28,30)
InChIKeyLMDSAMCJYHFDOR-UHFFFAOYSA-N
MW452.62 g/mol
LogP5.80
Rot. Bonds5

About N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylcyclohexyl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide

N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylcyclohexyl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide (PubChem CID 156530239) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylcyclohexyl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylcyclohexyl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide
PubChem CID156530239
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC NameN-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylcyclohexyl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nccc(C(=O)Nc2cc3sc(C4CCC(C(C)C)CC4)nc3cc2C(C)(C)O)n1
InChIInChI=1S/C25H32N4O2S/c1-14(2)16-6-8-17(9-7-16)24-29-21-12-18(25(4,5)31)20(13-22(21)32-24)28-23(30)19-10-11-26-15(3)27-19/h10-14,16-17,31H,6-9H2,1-5H3,(H,28,30)
InChIKeyLMDSAMCJYHFDOR-UHFFFAOYSA-N
XLogP5.80
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide
CID 170057840
N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide
CID 156533442
N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide
CID 156530619
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-[5-methoxy-2-(4-propan-2-ylcyclohexyl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 160780388
N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 156530296
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
methanol;methyl 2-cyclohexyl-6-(pyridine-2-carbonylamino)-1,3-benzothiazole-5-carboxylate
CID 156794747
N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide
CID 157030427

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylcyclohexyl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylcyclohexyl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide (CID 156530239) is N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylcyclohexyl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylcyclohexyl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylcyclohexyl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide is Cc1nccc(C(=O)Nc2cc3sc(C4CCC(C(C)C)CC4)nc3cc2C(C)(C)O)n1.
What is the InChIKey of N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylcyclohexyl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is LMDSAMCJYHFDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-14(2)16-6-8-17(9-7-16)24-29-21-12-18(25(4,5)31)20(13-22(21)32-24)28-23(30)19-10-11-26-15(3)27-19/h10-14,16-17,31H,6-9H2,1-5H3,(H,28,30).
What are the key properties of N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylcyclohexyl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide?
N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylcyclohexyl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 452.62 g/mol, XLogP of 5.80, 5 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-propan-2-ylcyclohexyl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 156530239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).