3-[1-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one

C22H23N5O4S — CID 135665527

IUPAC3-[1-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C22H23N5O4S/c1-14(23-20-16-6-2-5-9-19(16)32(30,31)25-20)21(28)26-12-10-15(11-13-26)27-18-8-4-3-7-17(18)24-22(27)29/h2-9,14-15H,10-13H2,1H3,(H,23,25)(H,24,29)/t14-/m0/s1
InChIKeyTWZGHYYGQITPRZ-AWEZNQCLSA-N
MW453.52 g/mol
LogP1.62
Rot. Bonds3

About 3-[1-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 135665527) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 3-[1-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID135665527
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Name3-[1-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C22H23N5O4S/c1-14(23-20-16-6-2-5-9-19(16)32(30,31)25-20)21(28)26-12-10-15(11-13-26)27-18-8-4-3-7-17(18)24-22(27)29/h2-9,14-15H,10-13H2,1H3,(H,23,25)(H,24,29)/t14-/m0/s1
InChIKeyTWZGHYYGQITPRZ-AWEZNQCLSA-N
XLogP1.62
TPSA116.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-piperidin-1-ylpropan-1-one
CID 135997865
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
CID 137064281
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)propan-1-one
CID 155959430
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one;hydrochloride
CID 137052376
2-[1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 17411944
3-[1-(2-amino-3-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 119696098
CID 91445374
CID 91445374
3-[1-(2-aminopentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 119274801
1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidine-2-carboxylic acid
CID 136948098
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 135680039
3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 58863178
3-[1-[2-(4-chlorophenoxy)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 17468558

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 135665527) is 3-[1-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one is C[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is TWZGHYYGQITPRZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-14(23-20-16-6-2-5-9-19(16)32(30,31)25-20)21(28)26-12-10-15(11-13-26)27-18-8-4-3-7-17(18)24-22(27)29/h2-9,14-15H,10-13H2,1H3,(H,23,25)(H,24,29)/t14-/m0/s1.
What are the key properties of 3-[1-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 453.52 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 135665527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).