N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide

C24H29N5O5S — CID 149080376

IUPACN-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1
InChIInChI=1S/C24H29N5O5S/c1-15(2)23(30)27-20-11-17(8-9-26-20)24(31)29-10-4-5-16(12-29)13-34-19-7-3-6-18-14-35(32,33)28-22(25)21(18)19/h3,6-9,11,15-16H,4-5,10,12-14H2,1-2H3,(H2,25,28)(H,26,27,30)/t16-/m0/s1
InChIKeyQQFANUOOWMKMQZ-INIZCTEOSA-N
MW499.59 g/mol
LogP2.16
Rot. Bonds6

About N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide

N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide (PubChem CID 149080376) has the molecular formula C24H29N5O5S and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide
PubChem CID149080376
Molecular FormulaC24H29N5O5S
Molecular Weight499.59 g/mol
Exact Mass499.19
IUPAC NameN-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1
InChIInChI=1S/C24H29N5O5S/c1-15(2)23(30)27-20-11-17(8-9-26-20)24(31)29-10-4-5-16(12-29)13-34-19-7-3-6-18-14-35(32,33)28-22(25)21(18)19/h3,6-9,11,15-16H,4-5,10,12-14H2,1-2H3,(H2,25,28)(H,26,27,30)/t16-/m0/s1
InChIKeyQQFANUOOWMKMQZ-INIZCTEOSA-N
XLogP2.16
TPSA144.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide?
The IUPAC name of N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide (CID 149080376) is N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide is CC(C)C(=O)Nc1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1.
What is the InChIKey of N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide?
The InChIKey is QQFANUOOWMKMQZ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29N5O5S/c1-15(2)23(30)27-20-11-17(8-9-26-20)24(31)29-10-4-5-16(12-29)13-34-19-7-3-6-18-14-35(32,33)28-22(25)21(18)19/h3,6-9,11,15-16H,4-5,10,12-14H2,1-2H3,(H2,25,28)(H,26,27,30)/t16-/m0/s1.
What are the key properties of N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide?
N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide has a molecular weight of 499.59 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide is sourced from PubChem (CID 149080376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).