(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]piperidine-3-carboxamide

C23H23N5O5S — CID 26006708

IUPAC(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]piperidine-3-carboxamide
SMILESC[C@]1(c2ccccc2)NC(=O)N(NC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)C1=O
InChIInChI=1S/C23H23N5O5S/c1-23(16-9-3-2-4-10-16)21(30)28(22(31)24-23)25-20(29)15-8-7-13-27(14-15)19-17-11-5-6-12-18(17)34(32,33)26-19/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,24,31)(H,25,29)/t15-,23+/m0/s1
InChIKeyRTZGWRGDXAASJB-NPMXOYFQSA-N
MW481.53 g/mol
LogP1.35
Rot. Bonds3

About (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]piperidine-3-carboxamide

(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]piperidine-3-carboxamide (PubChem CID 26006708) has the molecular formula C23H23N5O5S and a molecular weight of 481.53 g/mol. Its IUPAC name is (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]piperidine-3-carboxamide
PubChem CID26006708
Molecular FormulaC23H23N5O5S
Molecular Weight481.53 g/mol
Exact Mass481.14
IUPAC Name(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]piperidine-3-carboxamide
SMILESC[C@]1(c2ccccc2)NC(=O)N(NC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)C1=O
InChIInChI=1S/C23H23N5O5S/c1-23(16-9-3-2-4-10-16)21(30)28(22(31)24-23)25-20(29)15-8-7-13-27(14-15)19-17-11-5-6-12-18(17)34(32,33)26-19/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,24,31)(H,25,29)/t15-,23+/m0/s1
InChIKeyRTZGWRGDXAASJB-NPMXOYFQSA-N
XLogP1.35
TPSA128.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]piperidine-3-carboxamide (CID 26006708) is (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]piperidine-3-carboxamide is C[C@]1(c2ccccc2)NC(=O)N(NC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)C1=O.
What is the InChIKey of (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]piperidine-3-carboxamide?
The InChIKey is RTZGWRGDXAASJB-NPMXOYFQSA-N. The full InChI is InChI=1S/C23H23N5O5S/c1-23(16-9-3-2-4-10-16)21(30)28(22(31)24-23)25-20(29)15-8-7-13-27(14-15)19-17-11-5-6-12-18(17)34(32,33)26-19/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,24,31)(H,25,29)/t15-,23+/m0/s1.
What are the key properties of (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]piperidine-3-carboxamide?
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]piperidine-3-carboxamide has a molecular weight of 481.53 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]piperidine-3-carboxamide is sourced from PubChem (CID 26006708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).