1-[4-[5-[6-[3-chloro-4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen

C24H28ClN5O3S — CID 161254830

About 1-[4-[5-[6-[3-chloro-4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen

1-[4-[5-[6-[3-chloro-4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen (PubChem CID 161254830) has the molecular formula C24H28ClN5O3S and a molecular weight of 502.04 g/mol. Its IUPAC name is 1-[4-[5-[6-[3-chloro-4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[4-[5-[6-[3-chloro-4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen
• PubChem CID: 161254830
• Molecular Formula: C24H28ClN5O3S
• Molecular Weight: 502.04 g/mol
• Exact Mass: 501.16
• IUPAC Name: 1-[4-[5-[6-[3-chloro-4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen
• SMILES: CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(O)(O)C(C)C)c(Cl)c4)cnc3C)o2)cc1.[H][H]
• InChI: InChI=1S/C24H26ClN5O3S.H2/c1-14(2)34(31,32)21-10-9-18(11-19(21)25)20-13-27-15(3)22(28-20)24-30-29-23(33-24)17-7-5-16(6-8-17)12-26-4;/h5-11,13-14,26,31-32H,12H2,1-4H3;1H
• InChIKey: VBTNSHUBWBKNQI-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 117.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.04
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[6-[3-chloro-4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen?

The IUPAC name of 1-[4-[5-[6-[3-chloro-4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen (CID 161254830) is 1-[4-[5-[6-[3-chloro-4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen.

What is the SMILES notation for 1-[4-[5-[6-[3-chloro-4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen?

The canonical SMILES for 1-[4-[5-[6-[3-chloro-4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen is CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(O)(O)C(C)C)c(Cl)c4)cnc3C)o2)cc1.[H][H].

What is the InChIKey of 1-[4-[5-[6-[3-chloro-4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen?

The InChIKey is VBTNSHUBWBKNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3S.H2/c1-14(2)34(31,32)21-10-9-18(11-19(21)25)20-13-27-15(3)22(28-20)24-30-29-23(33-24)17-7-5-16(6-8-17)12-26-4;/h5-11,13-14,26,31-32H,12H2,1-4H3;1H.

What are the key properties of 1-[4-[5-[6-[3-chloro-4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen?

1-[4-[5-[6-[3-chloro-4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen has a molecular weight of 502.04 g/mol, XLogP of 6.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[6-[3-chloro-4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen is sourced from PubChem (CID 161254830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).