N-[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,1,5-trimethylpyrazole-3-carboxamide

C21H27N5O2S — CID 172892719

IUPACN-[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,1,5-trimethylpyrazole-3-carboxamide
SMILESCOc1ccc(C)c2sc(N3CCC(N(C)C(=O)c4cc(C)n(C)n4)CC3)nc12
InChIInChI=1S/C21H27N5O2S/c1-13-6-7-17(28-5)18-19(13)29-21(22-18)26-10-8-15(9-11-26)24(3)20(27)16-12-14(2)25(4)23-16/h6-7,12,15H,8-11H2,1-5H3
InChIKeyPUFNOURSIYUVGU-UHFFFAOYSA-N
MW413.55 g/mol
LogP3.40
Rot. Bonds4

About N-[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,1,5-trimethylpyrazole-3-carboxamide

N-[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,1,5-trimethylpyrazole-3-carboxamide (PubChem CID 172892719) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is N-[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,1,5-trimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,1,5-trimethylpyrazole-3-carboxamide
PubChem CID172892719
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC NameN-[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,1,5-trimethylpyrazole-3-carboxamide
SMILESCOc1ccc(C)c2sc(N3CCC(N(C)C(=O)c4cc(C)n(C)n4)CC3)nc12
InChIInChI=1S/C21H27N5O2S/c1-13-6-7-17(28-5)18-19(13)29-21(22-18)26-10-8-15(9-11-26)24(3)20(27)16-12-14(2)25(4)23-16/h6-7,12,15H,8-11H2,1-5H3
InChIKeyPUFNOURSIYUVGU-UHFFFAOYSA-N
XLogP3.40
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,2,2-trimethylpropanamide
CID 171691651
N-[1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,1,5-trimethylpyrazole-3-carboxamide
CID 172882025
N-[1-(6-ethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,1,5-trimethylpyrazole-3-carboxamide
CID 172882011
N-[1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,1-dimethylpyrazole-4-carboxamide
CID 172904226
4-methoxy-7-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
CID 42476071
4-methoxy-7-methyl-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 3240926
N-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-N,1,5-trimethylpyrazole-3-carboxamide
CID 172882059
N-[2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]cyclopropanecarboxamide
CID 44897463
cyclohexyl-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7292682
1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7540194
[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
CID 165435704
1-[1-(4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,3,3-trimethylurea
CID 166603719

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,1,5-trimethylpyrazole-3-carboxamide?
The IUPAC name of N-[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,1,5-trimethylpyrazole-3-carboxamide (CID 172892719) is N-[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,1,5-trimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,1,5-trimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,1,5-trimethylpyrazole-3-carboxamide is COc1ccc(C)c2sc(N3CCC(N(C)C(=O)c4cc(C)n(C)n4)CC3)nc12.
What is the InChIKey of N-[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,1,5-trimethylpyrazole-3-carboxamide?
The InChIKey is PUFNOURSIYUVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-13-6-7-17(28-5)18-19(13)29-21(22-18)26-10-8-15(9-11-26)24(3)20(27)16-12-14(2)25(4)23-16/h6-7,12,15H,8-11H2,1-5H3.
What are the key properties of N-[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,1,5-trimethylpyrazole-3-carboxamide?
N-[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,1,5-trimethylpyrazole-3-carboxamide has a molecular weight of 413.55 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,1,5-trimethylpyrazole-3-carboxamide is sourced from PubChem (CID 172892719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).