(2S)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-6-oxopiperidine-2-carboxamide

C22H31N3O5S — CID 71537933

IUPAC(2S)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-6-oxopiperidine-2-carboxamide
SMILESCCOC(=S)OCCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)Nc1ccccc1
InChIInChI=1S/C22H31N3O5S/c1-2-29-22(31)30-15-8-4-7-12-18(20(27)23-16-10-5-3-6-11-16)25-21(28)17-13-9-14-19(26)24-17/h3,5-6,10-11,17-18H,2,4,7-9,12-15H2,1H3,(H,23,27)(H,24,26)(H,25,28)/t17-,18-/m0/s1
InChIKeyPUENFUNUWKSIGX-ROUUACIJSA-N
MW449.57 g/mol
LogP2.68
Rot. Bonds11

About (2S)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-6-oxopiperidine-2-carboxamide

(2S)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-6-oxopiperidine-2-carboxamide (PubChem CID 71537933) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-6-oxopiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-6-oxopiperidine-2-carboxamide
PubChem CID71537933
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Name(2S)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-6-oxopiperidine-2-carboxamide
SMILESCCOC(=S)OCCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)Nc1ccccc1
InChIInChI=1S/C22H31N3O5S/c1-2-29-22(31)30-15-8-4-7-12-18(20(27)23-16-10-5-3-6-11-16)25-21(28)17-13-9-14-19(26)24-17/h3,5-6,10-11,17-18H,2,4,7-9,12-15H2,1H3,(H,23,27)(H,24,26)(H,25,28)/t17-,18-/m0/s1
InChIKeyPUENFUNUWKSIGX-ROUUACIJSA-N
XLogP2.68
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-6-oxopiperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-6-oxopiperidine-2-carboxamide (CID 71537933) is (2S)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-6-oxopiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-6-oxopiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-6-oxopiperidine-2-carboxamide is CCOC(=S)OCCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)Nc1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-6-oxopiperidine-2-carboxamide?
The InChIKey is PUENFUNUWKSIGX-ROUUACIJSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-2-29-22(31)30-15-8-4-7-12-18(20(27)23-16-10-5-3-6-11-16)25-21(28)17-13-9-14-19(26)24-17/h3,5-6,10-11,17-18H,2,4,7-9,12-15H2,1H3,(H,23,27)(H,24,26)(H,25,28)/t17-,18-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-6-oxopiperidine-2-carboxamide?
(2S)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-6-oxopiperidine-2-carboxamide has a molecular weight of 449.57 g/mol, XLogP of 2.68, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-6-oxopiperidine-2-carboxamide is sourced from PubChem (CID 71537933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).