1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

C23H31N3O2S — CID 9429290

IUPAC1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)CC1
InChIInChI=1S/C23H31N3O2S/c1-23(2,3)22(28)25-13-10-16(11-14-25)21(27)26-12-6-7-17(15-26)20-24-18-8-4-5-9-19(18)29-20/h4-5,8-9,16-17H,6-7,10-15H2,1-3H3/t17-/m0/s1
InChIKeyDOEKPWZYGGVZIL-KRWDZBQOSA-N
MW413.59 g/mol
LogP4.29
Rot. Bonds2

About 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 9429290) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID9429290
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)CC1
InChIInChI=1S/C23H31N3O2S/c1-23(2,3)22(28)25-13-10-16(11-14-25)21(27)26-12-6-7-17(15-26)20-24-18-8-4-5-9-19(18)29-20/h4-5,8-9,16-17H,6-7,10-15H2,1-3H3/t17-/m0/s1
InChIKeyDOEKPWZYGGVZIL-KRWDZBQOSA-N
XLogP4.29
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone
CID 42907208
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
(5R)-5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 9234582
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26013824
(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 39713582
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one
CID 9235881
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 26002541
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone
CID 72874396
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 16857587
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43010643

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 9429290) is 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)CC1.
What is the InChIKey of 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is DOEKPWZYGGVZIL-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-23(2,3)22(28)25-13-10-16(11-14-25)21(27)26-12-6-7-17(15-26)20-24-18-8-4-5-9-19(18)29-20/h4-5,8-9,16-17H,6-7,10-15H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 413.59 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 9429290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).