[3-[3-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate

C24H24N8O5S — CID 175380812

IUPAC[3-[3-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate
SMILESC/N=C(\N)Nc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3OC(N)=O)on2)nc1
InChIInChI=1S/C24H24N8O5S/c1-13(2)38(34,35)16-7-4-14(5-8-16)19-12-29-22(36-24(26)33)21(31-19)20-10-18(32-37-20)17-9-6-15(11-28-17)30-23(25)27-3/h4-13H,1-3H3,(H2,26,33)(H3,25,27,30)
InChIKeyIOMLCDPBLIYCDA-UHFFFAOYSA-N
MW536.57 g/mol
LogP2.86
Rot. Bonds7

About [3-[3-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate

[3-[3-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate (PubChem CID 175380812) has the molecular formula C24H24N8O5S and a molecular weight of 536.57 g/mol. Its IUPAC name is [3-[3-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate.

Molecular Properties

Compound Name[3-[3-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate
PubChem CID175380812
Molecular FormulaC24H24N8O5S
Molecular Weight536.57 g/mol
Exact Mass536.16
IUPAC Name[3-[3-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate
SMILESC/N=C(\N)Nc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3OC(N)=O)on2)nc1
InChIInChI=1S/C24H24N8O5S/c1-13(2)38(34,35)16-7-4-14(5-8-16)19-12-29-22(36-24(26)33)21(31-19)20-10-18(32-37-20)17-9-6-15(11-28-17)30-23(25)27-3/h4-13H,1-3H3,(H2,26,33)(H3,25,27,30)
InChIKeyIOMLCDPBLIYCDA-UHFFFAOYSA-N
XLogP2.86
TPSA201.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.57
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [3-[3-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[3-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate?
The IUPAC name of [3-[3-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate (CID 175380812) is [3-[3-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate.
What is the SMILES notation for [3-[3-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate?
The canonical SMILES for [3-[3-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate is C/N=C(\N)Nc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3OC(N)=O)on2)nc1.
What is the InChIKey of [3-[3-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate?
The InChIKey is IOMLCDPBLIYCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O5S/c1-13(2)38(34,35)16-7-4-14(5-8-16)19-12-29-22(36-24(26)33)21(31-19)20-10-18(32-37-20)17-9-6-15(11-28-17)30-23(25)27-3/h4-13H,1-3H3,(H2,26,33)(H3,25,27,30).
What are the key properties of [3-[3-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate?
[3-[3-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate has a molecular weight of 536.57 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate is sourced from PubChem (CID 175380812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).