(3S)-1-(2-amino-2-oxoethyl)-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]piperidine-3-carboxamide

C18H26N4O4S — CID 92614404

IUPAC(3S)-1-(2-amino-2-oxoethyl)-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]piperidine-3-carboxamide
SMILESNC(=O)CN1CCC[C@H](C(=O)Nc2cccc(N3CCCCS3(=O)=O)c2)C1
InChIInChI=1S/C18H26N4O4S/c19-17(23)13-21-8-4-5-14(12-21)18(24)20-15-6-3-7-16(11-15)22-9-1-2-10-27(22,25)26/h3,6-7,11,14H,1-2,4-5,8-10,12-13H2,(H2,19,23)(H,20,24)/t14-/m0/s1
InChIKeyXPAJNHODUYEDRF-AWEZNQCLSA-N
MW394.50 g/mol
LogP0.75
Rot. Bonds5

About (3S)-1-(2-amino-2-oxoethyl)-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]piperidine-3-carboxamide

(3S)-1-(2-amino-2-oxoethyl)-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]piperidine-3-carboxamide (PubChem CID 92614404) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is (3S)-1-(2-amino-2-oxoethyl)-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-amino-2-oxoethyl)-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]piperidine-3-carboxamide
PubChem CID92614404
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Name(3S)-1-(2-amino-2-oxoethyl)-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]piperidine-3-carboxamide
SMILESNC(=O)CN1CCC[C@H](C(=O)Nc2cccc(N3CCCCS3(=O)=O)c2)C1
InChIInChI=1S/C18H26N4O4S/c19-17(23)13-21-8-4-5-14(12-21)18(24)20-15-6-3-7-16(11-15)22-9-1-2-10-27(22,25)26/h3,6-7,11,14H,1-2,4-5,8-10,12-13H2,(H2,19,23)(H,20,24)/t14-/m0/s1
InChIKeyXPAJNHODUYEDRF-AWEZNQCLSA-N
XLogP0.75
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 166415169
[3-(1,1-dioxothiazinan-2-yl)phenyl]hydrazine
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N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-propanoylpiperidine-3-carboxamide
CID 55871872
2-(4-benzylpiperazin-1-yl)-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-amino-2-oxoethyl)-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-amino-2-oxoethyl)-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]piperidine-3-carboxamide (CID 92614404) is (3S)-1-(2-amino-2-oxoethyl)-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-amino-2-oxoethyl)-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-amino-2-oxoethyl)-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]piperidine-3-carboxamide is NC(=O)CN1CCC[C@H](C(=O)Nc2cccc(N3CCCCS3(=O)=O)c2)C1.
What is the InChIKey of (3S)-1-(2-amino-2-oxoethyl)-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]piperidine-3-carboxamide?
The InChIKey is XPAJNHODUYEDRF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N4O4S/c19-17(23)13-21-8-4-5-14(12-21)18(24)20-15-6-3-7-16(11-15)22-9-1-2-10-27(22,25)26/h3,6-7,11,14H,1-2,4-5,8-10,12-13H2,(H2,19,23)(H,20,24)/t14-/m0/s1.
What are the key properties of (3S)-1-(2-amino-2-oxoethyl)-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]piperidine-3-carboxamide?
(3S)-1-(2-amino-2-oxoethyl)-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]piperidine-3-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-amino-2-oxoethyl)-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 92614404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).