1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione

C33H42N6O2S2 — CID 59031007

IUPAC1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione
SMILESCN(c1nc2ccccc2s1)C1CCN(C(=O)CCCCCC(=O)N2CCC(N(C)c3nc4ccccc4s3)CC2)CC1
InChIInChI=1S/C33H42N6O2S2/c1-36(32-34-26-10-6-8-12-28(26)42-32)24-16-20-38(21-17-24)30(40)14-4-3-5-15-31(41)39-22-18-25(19-23-39)37(2)33-35-27-11-7-9-13-29(27)43-33/h6-13,24-25H,3-5,14-23H2,1-2H3
InChIKeySQTUUHFKYOGWJV-UHFFFAOYSA-N
MW618.87 g/mol
LogP6.41
Rot. Bonds10

About 1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione

1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione (PubChem CID 59031007) has the molecular formula C33H42N6O2S2 and a molecular weight of 618.87 g/mol. Its IUPAC name is 1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione.

Molecular Properties

Compound Name1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione
PubChem CID59031007
Molecular FormulaC33H42N6O2S2
Molecular Weight618.87 g/mol
Exact Mass618.28
IUPAC Name1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione
SMILESCN(c1nc2ccccc2s1)C1CCN(C(=O)CCCCCC(=O)N2CCC(N(C)c3nc4ccccc4s3)CC2)CC1
InChIInChI=1S/C33H42N6O2S2/c1-36(32-34-26-10-6-8-12-28(26)42-32)24-16-20-38(21-17-24)30(40)14-4-3-5-15-31(41)39-22-18-25(19-23-39)37(2)33-35-27-11-7-9-13-29(27)43-33/h6-13,24-25H,3-5,14-23H2,1-2H3
InChIKeySQTUUHFKYOGWJV-UHFFFAOYSA-N
XLogP6.41
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.87
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione with MolForge

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Related Compounds

ethyl 3-[1,3-benzothiazol-2-yl(methyl)amino]piperidine-1-carboxylate
CID 15725143
4-N-(1,3-benzothiazol-2-yl)-4-N-methylcyclohexane-1,4-diamine
CID 79116231
4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119830444
5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119644362
4-[2-[1,3-benzothiazol-2-yl(methyl)amino]acetyl]piperazine-1-carbaldehyde
CID 90605476
1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 119409407
N-[1-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine
CID 14575772
4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119546602
1-acetyl-N-(1,3-benzothiazol-2-yl)-N-phenylpiperidine-4-carboxamide
CID 9166952
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride
CID 120817295
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 9108584
3-(1,3-benzothiazol-2-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60958041

Frequently Asked Questions

What is the IUPAC name of 1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione?
The IUPAC name of 1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione (CID 59031007) is 1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione.
What is the SMILES notation for 1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione?
The canonical SMILES for 1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione is CN(c1nc2ccccc2s1)C1CCN(C(=O)CCCCCC(=O)N2CCC(N(C)c3nc4ccccc4s3)CC2)CC1.
What is the InChIKey of 1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione?
The InChIKey is SQTUUHFKYOGWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O2S2/c1-36(32-34-26-10-6-8-12-28(26)42-32)24-16-20-38(21-17-24)30(40)14-4-3-5-15-31(41)39-22-18-25(19-23-39)37(2)33-35-27-11-7-9-13-29(27)43-33/h6-13,24-25H,3-5,14-23H2,1-2H3.
What are the key properties of 1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione?
1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione has a molecular weight of 618.87 g/mol, XLogP of 6.41, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione is sourced from PubChem (CID 59031007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).