N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylazetidin-1-yl)-2-oxoethanesulfonamide

C28H30N4O4S2 — CID 118460341

IUPACN-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylazetidin-1-yl)-2-oxoethanesulfonamide
SMILESCC1CN(C(=O)CS(=O)(=O)N[C@H]2CCc3c(-c4cnc(-c5ccc(OC(C)C)c(C#N)c5)s4)cccc32)C1
InChIInChI=1S/C28H30N4O4S2/c1-17(2)36-25-10-7-19(11-20(25)12-29)28-30-13-26(37-28)23-6-4-5-22-21(23)8-9-24(22)31-38(34,35)16-27(33)32-14-18(3)15-32/h4-7,10-11,13,17-18,24,31H,8-9,14-16H2,1-3H3/t24-/m0/s1
InChIKeyUKAYOAVDKGHWJX-DEOSSOPVSA-N
MW550.71 g/mol
LogP4.52
Rot. Bonds8

About N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylazetidin-1-yl)-2-oxoethanesulfonamide

N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylazetidin-1-yl)-2-oxoethanesulfonamide (PubChem CID 118460341) has the molecular formula C28H30N4O4S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylazetidin-1-yl)-2-oxoethanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylazetidin-1-yl)-2-oxoethanesulfonamide
PubChem CID118460341
Molecular FormulaC28H30N4O4S2
Molecular Weight550.71 g/mol
Exact Mass550.17
IUPAC NameN-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylazetidin-1-yl)-2-oxoethanesulfonamide
SMILESCC1CN(C(=O)CS(=O)(=O)N[C@H]2CCc3c(-c4cnc(-c5ccc(OC(C)C)c(C#N)c5)s4)cccc32)C1
InChIInChI=1S/C28H30N4O4S2/c1-17(2)36-25-10-7-19(11-20(25)12-29)28-30-13-26(37-28)23-6-4-5-22-21(23)8-9-24(22)31-38(34,35)16-27(33)32-14-18(3)15-32/h4-7,10-11,13,17-18,24,31H,8-9,14-16H2,1-3H3/t24-/m0/s1
InChIKeyUKAYOAVDKGHWJX-DEOSSOPVSA-N
XLogP4.52
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.71
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylazetidin-1-yl)-2-oxoethanesulfonamide?
The IUPAC name of N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylazetidin-1-yl)-2-oxoethanesulfonamide (CID 118460341) is N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylazetidin-1-yl)-2-oxoethanesulfonamide.
What is the SMILES notation for N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylazetidin-1-yl)-2-oxoethanesulfonamide?
The canonical SMILES for N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylazetidin-1-yl)-2-oxoethanesulfonamide is CC1CN(C(=O)CS(=O)(=O)N[C@H]2CCc3c(-c4cnc(-c5ccc(OC(C)C)c(C#N)c5)s4)cccc32)C1.
What is the InChIKey of N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylazetidin-1-yl)-2-oxoethanesulfonamide?
The InChIKey is UKAYOAVDKGHWJX-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30N4O4S2/c1-17(2)36-25-10-7-19(11-20(25)12-29)28-30-13-26(37-28)23-6-4-5-22-21(23)8-9-24(22)31-38(34,35)16-27(33)32-14-18(3)15-32/h4-7,10-11,13,17-18,24,31H,8-9,14-16H2,1-3H3/t24-/m0/s1.
What are the key properties of N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylazetidin-1-yl)-2-oxoethanesulfonamide?
N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylazetidin-1-yl)-2-oxoethanesulfonamide has a molecular weight of 550.71 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylazetidin-1-yl)-2-oxoethanesulfonamide is sourced from PubChem (CID 118460341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).