[2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone

C25H32N6O4S — CID 157101768

IUPAC[2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccnc(N3CCC[C@H](COc4cccc5c4C(N)=NS(=O)(=O)C5)C3)c2)CC1
InChIInChI=1S/C25H32N6O4S/c1-29-10-12-30(13-11-29)25(32)19-7-8-27-22(14-19)31-9-3-4-18(15-31)16-35-21-6-2-5-20-17-36(33,34)28-24(26)23(20)21/h2,5-8,14,18H,3-4,9-13,15-17H2,1H3,(H2,26,28)/t18-/m0/s1
InChIKeyAFVNUBMTVNMFAL-SFHVURJKSA-N
MW512.64 g/mol
LogP1.31
Rot. Bonds5

About [2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone

[2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 157101768) has the molecular formula C25H32N6O4S and a molecular weight of 512.64 g/mol. Its IUPAC name is [2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID157101768
Molecular FormulaC25H32N6O4S
Molecular Weight512.64 g/mol
Exact Mass512.22
IUPAC Name[2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccnc(N3CCC[C@H](COc4cccc5c4C(N)=NS(=O)(=O)C5)C3)c2)CC1
InChIInChI=1S/C25H32N6O4S/c1-29-10-12-30(13-11-29)25(32)19-7-8-27-22(14-19)31-9-3-4-18(15-31)16-35-21-6-2-5-20-17-36(33,34)28-24(26)23(20)21/h2,5-8,14,18H,3-4,9-13,15-17H2,1H3,(H2,26,28)/t18-/m0/s1
InChIKeyAFVNUBMTVNMFAL-SFHVURJKSA-N
XLogP1.31
TPSA121.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone (CID 157101768) is [2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccnc(N3CCC[C@H](COc4cccc5c4C(N)=NS(=O)(=O)C5)C3)c2)CC1.
What is the InChIKey of [2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is AFVNUBMTVNMFAL-SFHVURJKSA-N. The full InChI is InChI=1S/C25H32N6O4S/c1-29-10-12-30(13-11-29)25(32)19-7-8-27-22(14-19)31-9-3-4-18(15-31)16-35-21-6-2-5-20-17-36(33,34)28-24(26)23(20)21/h2,5-8,14,18H,3-4,9-13,15-17H2,1H3,(H2,26,28)/t18-/m0/s1.
What are the key properties of [2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
[2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 512.64 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 157101768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).