3-[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

C20H29N5OS — CID 26393375

IUPAC3-[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CC[C@H]2CCCN(Cc3ccc4nsnc4c3)C2)CC1
InChIInChI=1S/C20H29N5OS/c1-23-9-11-25(12-10-23)20(26)7-5-16-3-2-8-24(14-16)15-17-4-6-18-19(13-17)22-27-21-18/h4,6,13,16H,2-3,5,7-12,14-15H2,1H3/t16-/m1/s1
InChIKeyIXEGGBQDPYIALR-MRXNPFEDSA-N
MW387.55 g/mol
LogP2.46
Rot. Bonds5

About 3-[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

3-[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 26393375) has the molecular formula C20H29N5OS and a molecular weight of 387.55 g/mol. Its IUPAC name is 3-[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID26393375
Molecular FormulaC20H29N5OS
Molecular Weight387.55 g/mol
Exact Mass387.21
IUPAC Name3-[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CC[C@H]2CCCN(Cc3ccc4nsnc4c3)C2)CC1
InChIInChI=1S/C20H29N5OS/c1-23-9-11-25(12-10-23)20(26)7-5-16-3-2-8-24(14-16)15-17-4-6-18-19(13-17)22-27-21-18/h4,6,13,16H,2-3,5,7-12,14-15H2,1H3/t16-/m1/s1
InChIKeyIXEGGBQDPYIALR-MRXNPFEDSA-N
XLogP2.46
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(3R)-1-[(3-chloro-4-pyridinyl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 97270149
3-[1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 45217012
1-(4-benzylpiperazin-1-yl)-3-(1-propylpiperidin-3-yl)propan-1-one
CID 45196701
1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one
CID 28767056
1-(4-benzylpiperazin-1-yl)-3-[1-[(2-methylphenyl)methyl]piperidin-3-yl]propan-1-one
CID 45184042
1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one
CID 45189885
N-[[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 45232644
1-(4-benzylpiperazin-1-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propan-1-one
CID 45188039
[4-[[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]methanol
CID 97152240
3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 56715718
1-(4-methylpiperazin-1-yl)-3-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]propan-1-one
CID 25297126
1-(4-methylpiperazin-1-yl)-3-[1-(pyridine-3-carbonyl)piperidin-3-yl]propan-1-one
CID 45210346

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (CID 26393375) is 3-[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is CN1CCN(C(=O)CC[C@H]2CCCN(Cc3ccc4nsnc4c3)C2)CC1.
What is the InChIKey of 3-[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is IXEGGBQDPYIALR-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H29N5OS/c1-23-9-11-25(12-10-23)20(26)7-5-16-3-2-8-24(14-16)15-17-4-6-18-19(13-17)22-27-21-18/h4,6,13,16H,2-3,5,7-12,14-15H2,1H3/t16-/m1/s1.
What are the key properties of 3-[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
3-[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 387.55 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 26393375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).