(S)-N-[(S)-(4-bromo-1,3-thiazol-2-yl)-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-2-methylpropane-2-sulfinamide

C19H31BrN4O3S2 — CID 162764099

IUPAC(S)-N-[(S)-(4-bromo-1,3-thiazol-2-yl)-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-2-methylpropane-2-sulfinamide
SMILESCCOC1=N[C@H](C(C)C)C(OCC)=N[C@H]1[C@H](N[S@@](=O)C(C)(C)C)c1nc(Br)cs1
InChIInChI=1S/C19H31BrN4O3S2/c1-8-26-16-13(11(3)4)22-17(27-9-2)14(23-16)15(18-21-12(20)10-28-18)24-29(25)19(5,6)7/h10-11,13-15,24H,8-9H2,1-7H3/t13-,14+,15+,29+/m1/s1
InChIKeyPEJHLJUEUGQXON-FYFIAZQYSA-N
MW507.52 g/mol
LogP4.28
Rot. Bonds7

About (S)-N-[(S)-(4-bromo-1,3-thiazol-2-yl)-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-2-methylpropane-2-sulfinamide

(S)-N-[(S)-(4-bromo-1,3-thiazol-2-yl)-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 162764099) has the molecular formula C19H31BrN4O3S2 and a molecular weight of 507.52 g/mol. Its IUPAC name is (S)-N-[(S)-(4-bromo-1,3-thiazol-2-yl)-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(S)-(4-bromo-1,3-thiazol-2-yl)-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-2-methylpropane-2-sulfinamide
PubChem CID162764099
Molecular FormulaC19H31BrN4O3S2
Molecular Weight507.52 g/mol
Exact Mass506.10
IUPAC Name(S)-N-[(S)-(4-bromo-1,3-thiazol-2-yl)-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-2-methylpropane-2-sulfinamide
SMILESCCOC1=N[C@H](C(C)C)C(OCC)=N[C@H]1[C@H](N[S@@](=O)C(C)(C)C)c1nc(Br)cs1
InChIInChI=1S/C19H31BrN4O3S2/c1-8-26-16-13(11(3)4)22-17(27-9-2)14(23-16)15(18-21-12(20)10-28-18)24-29(25)19(5,6)7/h10-11,13-15,24H,8-9H2,1-7H3/t13-,14+,15+,29+/m1/s1
InChIKeyPEJHLJUEUGQXON-FYFIAZQYSA-N
XLogP4.28
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (S)-N-[(S)-(4-bromo-1,3-thiazol-2-yl)-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-2-methylpropane-2-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(S)-(4-bromo-1,3-thiazol-2-yl)-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(S)-(4-bromo-1,3-thiazol-2-yl)-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-2-methylpropane-2-sulfinamide (CID 162764099) is (S)-N-[(S)-(4-bromo-1,3-thiazol-2-yl)-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(S)-(4-bromo-1,3-thiazol-2-yl)-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(S)-(4-bromo-1,3-thiazol-2-yl)-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-2-methylpropane-2-sulfinamide is CCOC1=N[C@H](C(C)C)C(OCC)=N[C@H]1[C@H](N[S@@](=O)C(C)(C)C)c1nc(Br)cs1.
What is the InChIKey of (S)-N-[(S)-(4-bromo-1,3-thiazol-2-yl)-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is PEJHLJUEUGQXON-FYFIAZQYSA-N. The full InChI is InChI=1S/C19H31BrN4O3S2/c1-8-26-16-13(11(3)4)22-17(27-9-2)14(23-16)15(18-21-12(20)10-28-18)24-29(25)19(5,6)7/h10-11,13-15,24H,8-9H2,1-7H3/t13-,14+,15+,29+/m1/s1.
What are the key properties of (S)-N-[(S)-(4-bromo-1,3-thiazol-2-yl)-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(S)-(4-bromo-1,3-thiazol-2-yl)-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 507.52 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(S)-(4-bromo-1,3-thiazol-2-yl)-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 162764099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).