N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-1-(pyridine-3-carbonyl)piperidine-4-carboxamide

C22H24N4O2S — CID 39550662

IUPACN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-1-(pyridine-3-carbonyl)piperidine-4-carboxamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)C1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C22H24N4O2S/c1-15(20-24-18-7-3-4-8-19(18)29-20)25(2)21(27)16-9-12-26(13-10-16)22(28)17-6-5-11-23-14-17/h3-8,11,14-16H,9-10,12-13H2,1-2H3/t15-/m0/s1
InChIKeyLTELJSBCXRLLMD-HNNXBMFYSA-N
MW408.53 g/mol
LogP3.76
Rot. Bonds4

About N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-1-(pyridine-3-carbonyl)piperidine-4-carboxamide

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-1-(pyridine-3-carbonyl)piperidine-4-carboxamide (PubChem CID 39550662) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-1-(pyridine-3-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-1-(pyridine-3-carbonyl)piperidine-4-carboxamide
PubChem CID39550662
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-1-(pyridine-3-carbonyl)piperidine-4-carboxamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)C1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C22H24N4O2S/c1-15(20-24-18-7-3-4-8-19(18)29-20)25(2)21(27)16-9-12-26(13-10-16)22(28)17-6-5-11-23-14-17/h3-8,11,14-16H,9-10,12-13H2,1-2H3/t15-/m0/s1
InChIKeyLTELJSBCXRLLMD-HNNXBMFYSA-N
XLogP3.76
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dipropyl-1-(pyridine-3-carbonyl)piperidine-4-carboxamide
CID 113005906
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone
CID 46612618
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 17441541
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 41133986
N-butan-2-yl-1-(pyridine-3-carbonyl)piperidine-4-carboxamide
CID 113002848
(3R)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41102791
(4-fluoropiperidin-1-yl)-pyridin-3-ylmethanone
CID 150696190
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide
CID 8820294
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylpiperidine-3-carboxamide
CID 24532413
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-methylbenzamide
CID 39965479
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
CID 11931564
1-(pyridine-3-carbonyl)piperidine-4-carbohydrazide
CID 54794112

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-1-(pyridine-3-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-1-(pyridine-3-carbonyl)piperidine-4-carboxamide (CID 39550662) is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-1-(pyridine-3-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-1-(pyridine-3-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-1-(pyridine-3-carbonyl)piperidine-4-carboxamide is C[C@@H](c1nc2ccccc2s1)N(C)C(=O)C1CCN(C(=O)c2cccnc2)CC1.
What is the InChIKey of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-1-(pyridine-3-carbonyl)piperidine-4-carboxamide?
The InChIKey is LTELJSBCXRLLMD-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-15(20-24-18-7-3-4-8-19(18)29-20)25(2)21(27)16-9-12-26(13-10-16)22(28)17-6-5-11-23-14-17/h3-8,11,14-16H,9-10,12-13H2,1-2H3/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-1-(pyridine-3-carbonyl)piperidine-4-carboxamide?
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-1-(pyridine-3-carbonyl)piperidine-4-carboxamide has a molecular weight of 408.53 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-1-(pyridine-3-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 39550662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).