N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-methoxybenzamide

C24H27ClN6O2S — CID 118239423

IUPACN-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1cccc(Sc2ncc(N3CCC(C)(N)CC3)nc2N)c1Cl
InChIInChI=1S/C24H27ClN6O2S/c1-24(27)10-12-31(13-11-24)19-14-28-23(21(26)30-19)34-18-9-5-7-16(20(18)25)29-22(32)15-6-3-4-8-17(15)33-2/h3-9,14H,10-13,27H2,1-2H3,(H2,26,30)(H,29,32)
InChIKeyQTPVYNYMLNIUBA-UHFFFAOYSA-N
MW499.04 g/mol
LogP4.44
Rot. Bonds6

About N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-methoxybenzamide

N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-methoxybenzamide (PubChem CID 118239423) has the molecular formula C24H27ClN6O2S and a molecular weight of 499.04 g/mol. Its IUPAC name is N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-methoxybenzamide
PubChem CID118239423
Molecular FormulaC24H27ClN6O2S
Molecular Weight499.04 g/mol
Exact Mass498.16
IUPAC NameN-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1cccc(Sc2ncc(N3CCC(C)(N)CC3)nc2N)c1Cl
InChIInChI=1S/C24H27ClN6O2S/c1-24(27)10-12-31(13-11-24)19-14-28-23(21(26)30-19)34-18-9-5-7-16(20(18)25)29-22(32)15-6-3-4-8-17(15)33-2/h3-9,14H,10-13,27H2,1-2H3,(H2,26,30)(H,29,32)
InChIKeyQTPVYNYMLNIUBA-UHFFFAOYSA-N
XLogP4.44
TPSA119.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.04
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-methoxybenzamide?
The IUPAC name of N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-methoxybenzamide (CID 118239423) is N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-methoxybenzamide.
What is the SMILES notation for N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-methoxybenzamide?
The canonical SMILES for N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-methoxybenzamide is COc1ccccc1C(=O)Nc1cccc(Sc2ncc(N3CCC(C)(N)CC3)nc2N)c1Cl.
What is the InChIKey of N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-methoxybenzamide?
The InChIKey is QTPVYNYMLNIUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O2S/c1-24(27)10-12-31(13-11-24)19-14-28-23(21(26)30-19)34-18-9-5-7-16(20(18)25)29-22(32)15-6-3-4-8-17(15)33-2/h3-9,14H,10-13,27H2,1-2H3,(H2,26,30)(H,29,32).
What are the key properties of N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-methoxybenzamide?
N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-methoxybenzamide has a molecular weight of 499.04 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-methoxybenzamide is sourced from PubChem (CID 118239423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).