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

C29H27N3O2S2 — CID 134424772

IUPACN-[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-1-phenylmethanesulfinamide
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCC4NS(=O)Cc3ccccc3)s2)cc1C#N
InChIInChI=1S/C29H27N3O2S2/c1-19(2)34-27-14-11-21(15-22(27)16-30)29-31-17-28(35-29)25-10-6-9-24-23(25)12-13-26(24)32-36(33)18-20-7-4-3-5-8-20/h3-11,14-15,17,19,26,32H,12-13,18H2,1-2H3
InChIKeyYFWKIQGNBBGELP-UHFFFAOYSA-N
MW513.69 g/mol
LogP6.58
Rot. Bonds8

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

N-[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-1-phenylmethanesulfinamide (PubChem CID 134424772) has the molecular formula C29H27N3O2S2 and a molecular weight of 513.69 g/mol. Its IUPAC name is N-[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-1-phenylmethanesulfinamide.

Molecular Properties

Compound NameN-[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-1-phenylmethanesulfinamide
PubChem CID134424772
Molecular FormulaC29H27N3O2S2
Molecular Weight513.69 g/mol
Exact Mass513.15
IUPAC NameN-[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-1-phenylmethanesulfinamide
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCC4NS(=O)Cc3ccccc3)s2)cc1C#N
InChIInChI=1S/C29H27N3O2S2/c1-19(2)34-27-14-11-21(15-22(27)16-30)29-31-17-28(35-29)25-10-6-9-24-23(25)12-13-26(24)32-36(33)18-20-7-4-3-5-8-20/h3-11,14-15,17,19,26,32H,12-13,18H2,1-2H3
InChIKeyYFWKIQGNBBGELP-UHFFFAOYSA-N
XLogP6.58
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-[1-(2-hydroxyprop-2-enyl)-4-methyl-2,3-dihydro-1H-inden-5-yl]-1,3-thiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 143065589
5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile;ethenol
CID 143065629
5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile
CID 143065630
5-[5-(2-Ethyl-4-{[3-(methylamino)propyl]oxy}phenyl)-1,3-thiazol-2-yl]-2-[(1-methylethyl)oxy]benzonitrile
CID 49848018
2-(3-cyano-4-propan-2-yloxyphenyl)-5-[(1R)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazole
CID 52914961
5-(5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)thiazol-2-yl)-2-isopropoxybenzonitrile
CID 53232427
2-[[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-N,N-dimethylacetamide
CID 53232428
N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
CID 53232429
(3S)-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide
CID 53232430
5-[5-[1-(oxan-4-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 53232431
5-[5-[(1S)-1-[[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 53232543
N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-4-hydroxypiperidine-1-carboxamide
CID 53232544

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-1-phenylmethanesulfinamide?
The IUPAC name of N-[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-1-phenylmethanesulfinamide (CID 134424772) is N-[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-1-phenylmethanesulfinamide.
What is the SMILES notation for N-[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-1-phenylmethanesulfinamide?
The canonical SMILES for N-[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-1-phenylmethanesulfinamide is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCC4NS(=O)Cc3ccccc3)s2)cc1C#N.
What is the InChIKey of N-[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-1-phenylmethanesulfinamide?
The InChIKey is YFWKIQGNBBGELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2S2/c1-19(2)34-27-14-11-21(15-22(27)16-30)29-31-17-28(35-29)25-10-6-9-24-23(25)12-13-26(24)32-36(33)18-20-7-4-3-5-8-20/h3-11,14-15,17,19,26,32H,12-13,18H2,1-2H3.
What are the key properties of N-[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-1-phenylmethanesulfinamide?
N-[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-1-phenylmethanesulfinamide has a molecular weight of 513.69 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-1-phenylmethanesulfinamide is sourced from PubChem (CID 134424772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).