(3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide

C17H22N4O2S — CID 8545686

IUPAC(3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)CN1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C17H22N4O2S/c1-20(10-15-19-13-6-2-3-7-14(13)24-15)16(22)11-21-8-4-5-12(9-21)17(18)23/h2-3,6-7,12H,4-5,8-11H2,1H3,(H2,18,23)/t12-/m0/s1
InChIKeyBAZGGZVCCGFJIY-LBPRGKRZSA-N
MW346.46 g/mol
LogP1.45
Rot. Bonds5

About (3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide

(3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide (PubChem CID 8545686) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is (3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide
PubChem CID8545686
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name(3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)CN1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C17H22N4O2S/c1-20(10-15-19-13-6-2-3-7-14(13)24-15)16(22)11-21-8-4-5-12(9-21)17(18)23/h2-3,6-7,12H,4-5,8-11H2,1H3,(H2,18,23)/t12-/m0/s1
InChIKeyBAZGGZVCCGFJIY-LBPRGKRZSA-N
XLogP1.45
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8772958
methyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754643
(3S)-1-acetyl-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide
CID 9394280
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(3-oxopiperazin-1-yl)acetamide
CID 8548794
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
N-(1,3-benzothiazol-2-ylmethyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-methylacetamide
CID 30739022
methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
CID 79047230
3-amino-N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclohexane-1-carboxamide
CID 63042696
[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 45217605
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 8652541
(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide
CID 103813341
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8567914

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide (CID 8545686) is (3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide is CN(Cc1nc2ccccc2s1)C(=O)CN1CCC[C@H](C(N)=O)C1.
What is the InChIKey of (3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide?
The InChIKey is BAZGGZVCCGFJIY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-20(10-15-19-13-6-2-3-7-14(13)24-15)16(22)11-21-8-4-5-12(9-21)17(18)23/h2-3,6-7,12H,4-5,8-11H2,1H3,(H2,18,23)/t12-/m0/s1.
What are the key properties of (3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide?
(3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide is sourced from PubChem (CID 8545686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).