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

C28H24FN5O3S — CID 121272509

IUPACN-[[5-[4-(cyclopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide
SMILES[H]N=S(=O)(c1ccc(-c2ccc(CNC(=O)Cn3c(-c4ncco4)cc4cc(F)ccc43)nc2)cc1)C1CC1
InChIInChI=1S/C28H24FN5O3S/c29-21-4-10-25-20(13-21)14-26(28-31-11-12-37-28)34(25)17-27(35)33-16-22-5-1-19(15-32-22)18-2-6-23(7-3-18)38(30,36)24-8-9-24/h1-7,10-15,24,30H,8-9,16-17H2,(H,33,35)
InChIKeyKQOZUQOTTYCUFO-UHFFFAOYSA-N
MW529.60 g/mol
LogP5.38
Rot. Bonds8

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

N-[[5-[4-(cyclopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide (PubChem CID 121272509) has the molecular formula C28H24FN5O3S and a molecular weight of 529.60 g/mol. Its IUPAC name is N-[[5-[4-(cyclopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide.

Molecular Properties

Compound NameN-[[5-[4-(cyclopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide
PubChem CID121272509
Molecular FormulaC28H24FN5O3S
Molecular Weight529.60 g/mol
Exact Mass529.16
IUPAC NameN-[[5-[4-(cyclopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide
SMILES[H]N=S(=O)(c1ccc(-c2ccc(CNC(=O)Cn3c(-c4ncco4)cc4cc(F)ccc43)nc2)cc1)C1CC1
InChIInChI=1S/C28H24FN5O3S/c29-21-4-10-25-20(13-21)14-26(28-31-11-12-37-28)34(25)17-27(35)33-16-22-5-1-19(15-32-22)18-2-6-23(7-3-18)38(30,36)24-8-9-24/h1-7,10-15,24,30H,8-9,16-17H2,(H,33,35)
InChIKeyKQOZUQOTTYCUFO-UHFFFAOYSA-N
XLogP5.38
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 146446513
CID 146446513
CID 162773065
CID 162773065
CID 137660998
CID 137660998
CID 3533095
CID 3533095
CID 5213502
CID 5213502
CID 67043673
CID 67043673
CID 68588109
CID 68588109
CID 121272512
CID 121272512
CID 121272560
CID 121272560
CID 121272566
CID 121272566
CID 121272569
CID 121272569
CID 121272605
CID 121272605

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(cyclopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide?
The IUPAC name of N-[[5-[4-(cyclopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide (CID 121272509) is N-[[5-[4-(cyclopropylsulfonimidoyl)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-(cyclopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide?
The canonical SMILES for N-[[5-[4-(cyclopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide is [H]N=S(=O)(c1ccc(-c2ccc(CNC(=O)Cn3c(-c4ncco4)cc4cc(F)ccc43)nc2)cc1)C1CC1.
What is the InChIKey of N-[[5-[4-(cyclopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide?
The InChIKey is KQOZUQOTTYCUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O3S/c29-21-4-10-25-20(13-21)14-26(28-31-11-12-37-28)34(25)17-27(35)33-16-22-5-1-19(15-32-22)18-2-6-23(7-3-18)38(30,36)24-8-9-24/h1-7,10-15,24,30H,8-9,16-17H2,(H,33,35).
What are the key properties of N-[[5-[4-(cyclopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide?
N-[[5-[4-(cyclopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide has a molecular weight of 529.60 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(cyclopropylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide is sourced from PubChem (CID 121272509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).