N-[(3S)-1-benzylpiperidin-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide

C21H24N4O3S — CID 135939870

IUPACN-[(3S)-1-benzylpiperidin-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
SMILESO=C(C/N=C1\NS(=O)(=O)c2ccccc21)N[C@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C21H24N4O3S/c26-20(13-22-21-18-10-4-5-11-19(18)29(27,28)24-21)23-17-9-6-12-25(15-17)14-16-7-2-1-3-8-16/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,22,24)(H,23,26)/t17-/m0/s1
InChIKeyQEEDJFCLGZMQAW-KRWDZBQOSA-N
MW412.52 g/mol
LogP1.51
Rot. Bonds5

About N-[(3S)-1-benzylpiperidin-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide

N-[(3S)-1-benzylpiperidin-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide (PubChem CID 135939870) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[(3S)-1-benzylpiperidin-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-benzylpiperidin-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
PubChem CID135939870
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[(3S)-1-benzylpiperidin-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
SMILESO=C(C/N=C1\NS(=O)(=O)c2ccccc21)N[C@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C21H24N4O3S/c26-20(13-22-21-18-10-4-5-11-19(18)29(27,28)24-21)23-17-9-6-12-25(15-17)14-16-7-2-1-3-8-16/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,22,24)(H,23,26)/t17-/m0/s1
InChIKeyQEEDJFCLGZMQAW-KRWDZBQOSA-N
XLogP1.51
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzylpiperidin-3-yl)-3-phenylpropanamide
CID 42958724
N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135678152
N-(cyclobutylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 135880752
1-(1-benzylpiperidin-3-yl)-3-cyclobutylurea
CID 115617829
N-(1-benzylpiperidin-3-yl)butanamide
CID 60756097
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
1-benzyl-3-[(3S)-1-benzylpiperidin-3-yl]urea
CID 51941035
N-(1-benzylpiperidin-3-yl)-2-(propan-2-ylamino)acetamide
CID 64590485
N-(1-benzylpiperidin-3-yl)-2-pyrrolidin-2-ylacetamide
CID 119856028
N-(1-benzylpiperidin-4-yl)-2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]acetamide
CID 135706437
3-amino-N-(1-benzylpiperidin-3-yl)butanamide;dihydrochloride
CID 119856024
2-(azepan-1-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
CID 131913098

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpiperidin-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide?
The IUPAC name of N-[(3S)-1-benzylpiperidin-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide (CID 135939870) is N-[(3S)-1-benzylpiperidin-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide.
What is the SMILES notation for N-[(3S)-1-benzylpiperidin-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide?
The canonical SMILES for N-[(3S)-1-benzylpiperidin-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide is O=C(C/N=C1\NS(=O)(=O)c2ccccc21)N[C@H]1CCCN(Cc2ccccc2)C1.
What is the InChIKey of N-[(3S)-1-benzylpiperidin-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide?
The InChIKey is QEEDJFCLGZMQAW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N4O3S/c26-20(13-22-21-18-10-4-5-11-19(18)29(27,28)24-21)23-17-9-6-12-25(15-17)14-16-7-2-1-3-8-16/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,22,24)(H,23,26)/t17-/m0/s1.
What are the key properties of N-[(3S)-1-benzylpiperidin-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide?
N-[(3S)-1-benzylpiperidin-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide has a molecular weight of 412.52 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzylpiperidin-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide is sourced from PubChem (CID 135939870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).