N-[[5-[4-(3-aminopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide

C28H27FN6O3S — CID 121272569

IUPACN-[[5-[4-(3-aminopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide
SMILES[H]N=S(=O)(CCCN)c1ccc(-c2ccc(CNC(=O)Cn3c(-c4ncco4)cc4cc(F)ccc43)nc2)cc1
InChIInChI=1S/C28H27FN6O3S/c29-22-5-9-25-21(14-22)15-26(28-32-11-12-38-28)35(25)18-27(36)34-17-23-6-2-20(16-33-23)19-3-7-24(8-4-19)39(31,37)13-1-10-30/h2-9,11-12,14-16,31H,1,10,13,17-18,30H2,(H,34,36)
InChIKeyIWUSCOIMAKRPKD-UHFFFAOYSA-N
MW546.63 g/mol
LogP4.57
Rot. Bonds10

About N-[[5-[4-(3-aminopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide

N-[[5-[4-(3-aminopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide (PubChem CID 121272569) has the molecular formula C28H27FN6O3S and a molecular weight of 546.63 g/mol. Its IUPAC name is N-[[5-[4-(3-aminopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide.

Molecular Properties

Compound NameN-[[5-[4-(3-aminopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide
PubChem CID121272569
Molecular FormulaC28H27FN6O3S
Molecular Weight546.63 g/mol
Exact Mass546.18
IUPAC NameN-[[5-[4-(3-aminopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide
SMILES[H]N=S(=O)(CCCN)c1ccc(-c2ccc(CNC(=O)Cn3c(-c4ncco4)cc4cc(F)ccc43)nc2)cc1
InChIInChI=1S/C28H27FN6O3S/c29-22-5-9-25-21(14-22)15-26(28-32-11-12-38-28)35(25)18-27(36)34-17-23-6-2-20(16-33-23)19-3-7-24(8-4-19)39(31,37)13-1-10-30/h2-9,11-12,14-16,31H,1,10,13,17-18,30H2,(H,34,36)
InChIKeyIWUSCOIMAKRPKD-UHFFFAOYSA-N
XLogP4.57
TPSA139.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(3-aminopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide?
The IUPAC name of N-[[5-[4-(3-aminopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide (CID 121272569) is N-[[5-[4-(3-aminopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide.
What is the SMILES notation for N-[[5-[4-(3-aminopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide?
The canonical SMILES for N-[[5-[4-(3-aminopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide is [H]N=S(=O)(CCCN)c1ccc(-c2ccc(CNC(=O)Cn3c(-c4ncco4)cc4cc(F)ccc43)nc2)cc1.
What is the InChIKey of N-[[5-[4-(3-aminopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide?
The InChIKey is IWUSCOIMAKRPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O3S/c29-22-5-9-25-21(14-22)15-26(28-32-11-12-38-28)35(25)18-27(36)34-17-23-6-2-20(16-33-23)19-3-7-24(8-4-19)39(31,37)13-1-10-30/h2-9,11-12,14-16,31H,1,10,13,17-18,30H2,(H,34,36).
What are the key properties of N-[[5-[4-(3-aminopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide?
N-[[5-[4-(3-aminopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide has a molecular weight of 546.63 g/mol, XLogP of 4.57, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(3-aminopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide is sourced from PubChem (CID 121272569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).