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

C23H23N3O3S2 — CID 53232429

IUPACN-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NS(C)(=O)=O)s2)cc1C#N
InChIInChI=1S/C23H23N3O3S2/c1-14(2)29-21-10-7-15(11-16(21)12-24)23-25-13-22(30-23)19-6-4-5-18-17(19)8-9-20(18)26-31(3,27)28/h4-7,10-11,13-14,20,26H,8-9H2,1-3H3/t20-/m0/s1
InChIKeyOBSVKRORSAZREK-FQEVSTJZSA-N
MW453.59 g/mol
LogP4.67
Rot. Bonds6

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

N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide (PubChem CID 53232429) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 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]methanesulfonamide.

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]methanesulfonamide
PubChem CID53232429
Molecular FormulaC23H23N3O3S2
Molecular Weight453.59 g/mol
Exact Mass453.12
IUPAC NameN-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NS(C)(=O)=O)s2)cc1C#N
InChIInChI=1S/C23H23N3O3S2/c1-14(2)29-21-10-7-15(11-16(21)12-24)23-25-13-22(30-23)19-6-4-5-18-17(19)8-9-20(18)26-31(3,27)28/h4-7,10-11,13-14,20,26H,8-9H2,1-3H3/t20-/m0/s1
InChIKeyOBSVKRORSAZREK-FQEVSTJZSA-N
XLogP4.67
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]methanesulfonamide?
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]methanesulfonamide (CID 53232429) is N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide.
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]methanesulfonamide?
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]methanesulfonamide is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NS(C)(=O)=O)s2)cc1C#N.
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]methanesulfonamide?
The InChIKey is OBSVKRORSAZREK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c1-14(2)29-21-10-7-15(11-16(21)12-24)23-25-13-22(30-23)19-6-4-5-18-17(19)8-9-20(18)26-31(3,27)28/h4-7,10-11,13-14,20,26H,8-9H2,1-3H3/t20-/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]methanesulfonamide?
N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide has a molecular weight of 453.59 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]methanesulfonamide is sourced from PubChem (CID 53232429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).