S-(4-tert-butylphenyl) (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]piperidine-2-carbothioate

C24H29ClN2O3S — CID 122436853

IUPACS-(4-tert-butylphenyl) (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]piperidine-2-carbothioate
SMILESCC(C)(C)c1ccc(SC(=O)[C@@H]2CC[C@@H](N(OCc3ccccc3)C(=O)Cl)CN2)cc1
InChIInChI=1S/C24H29ClN2O3S/c1-24(2,3)18-9-12-20(13-10-18)31-22(28)21-14-11-19(15-26-21)27(23(25)29)30-16-17-7-5-4-6-8-17/h4-10,12-13,19,21,26H,11,14-16H2,1-3H3/t19-,21+/m1/s1
InChIKeyHISIVZRBKDVKIK-CTNGQTDRSA-N
MW461.03 g/mol
LogP5.52
Rot. Bonds6

About S-(4-tert-butylphenyl) (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]piperidine-2-carbothioate

S-(4-tert-butylphenyl) (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]piperidine-2-carbothioate (PubChem CID 122436853) has the molecular formula C24H29ClN2O3S and a molecular weight of 461.03 g/mol. Its IUPAC name is S-(4-tert-butylphenyl) (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]piperidine-2-carbothioate.

Molecular Properties

Compound NameS-(4-tert-butylphenyl) (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]piperidine-2-carbothioate
PubChem CID122436853
Molecular FormulaC24H29ClN2O3S
Molecular Weight461.03 g/mol
Exact Mass460.16
IUPAC NameS-(4-tert-butylphenyl) (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]piperidine-2-carbothioate
SMILESCC(C)(C)c1ccc(SC(=O)[C@@H]2CC[C@@H](N(OCc3ccccc3)C(=O)Cl)CN2)cc1
InChIInChI=1S/C24H29ClN2O3S/c1-24(2,3)18-9-12-20(13-10-18)31-22(28)21-14-11-19(15-26-21)27(23(25)29)30-16-17-7-5-4-6-8-17/h4-10,12-13,19,21,26H,11,14-16H2,1-3H3/t19-,21+/m1/s1
InChIKeyHISIVZRBKDVKIK-CTNGQTDRSA-N
XLogP5.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.03
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(4-tert-butylphenyl) (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]piperidine-2-carbothioate?
The IUPAC name of S-(4-tert-butylphenyl) (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]piperidine-2-carbothioate (CID 122436853) is S-(4-tert-butylphenyl) (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]piperidine-2-carbothioate.
What is the SMILES notation for S-(4-tert-butylphenyl) (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]piperidine-2-carbothioate?
The canonical SMILES for S-(4-tert-butylphenyl) (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]piperidine-2-carbothioate is CC(C)(C)c1ccc(SC(=O)[C@@H]2CC[C@@H](N(OCc3ccccc3)C(=O)Cl)CN2)cc1.
What is the InChIKey of S-(4-tert-butylphenyl) (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]piperidine-2-carbothioate?
The InChIKey is HISIVZRBKDVKIK-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H29ClN2O3S/c1-24(2,3)18-9-12-20(13-10-18)31-22(28)21-14-11-19(15-26-21)27(23(25)29)30-16-17-7-5-4-6-8-17/h4-10,12-13,19,21,26H,11,14-16H2,1-3H3/t19-,21+/m1/s1.
What are the key properties of S-(4-tert-butylphenyl) (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]piperidine-2-carbothioate?
S-(4-tert-butylphenyl) (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]piperidine-2-carbothioate has a molecular weight of 461.03 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-tert-butylphenyl) (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]piperidine-2-carbothioate is sourced from PubChem (CID 122436853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).