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

C28H30N4O2S — CID 53232654

IUPACN-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NC(=O)CN3CCCC3)s2)cc1C#N
InChIInChI=1S/C28H30N4O2S/c1-18(2)34-25-11-8-19(14-20(25)15-29)28-30-16-26(35-28)23-7-5-6-22-21(23)9-10-24(22)31-27(33)17-32-12-3-4-13-32/h5-8,11,14,16,18,24H,3-4,9-10,12-13,17H2,1-2H3,(H,31,33)/t24-/m0/s1
InChIKeyAHOTZOMMNFHZER-DEOSSOPVSA-N
MW486.64 g/mol
LogP5.34
Rot. Bonds7

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

N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide (PubChem CID 53232654) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 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-pyrrolidin-1-ylacetamide.

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-pyrrolidin-1-ylacetamide
PubChem CID53232654
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC NameN-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NC(=O)CN3CCCC3)s2)cc1C#N
InChIInChI=1S/C28H30N4O2S/c1-18(2)34-25-11-8-19(14-20(25)15-29)28-30-16-26(35-28)23-7-5-6-22-21(23)9-10-24(22)31-27(33)17-32-12-3-4-13-32/h5-8,11,14,16,18,24H,3-4,9-10,12-13,17H2,1-2H3,(H,31,33)/t24-/m0/s1
InChIKeyAHOTZOMMNFHZER-DEOSSOPVSA-N
XLogP5.34
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide with MolForge

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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-pyrrolidin-1-ylacetamide?
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-pyrrolidin-1-ylacetamide (CID 53232654) is N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide.
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-pyrrolidin-1-ylacetamide?
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-pyrrolidin-1-ylacetamide is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NC(=O)CN3CCCC3)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]-2-pyrrolidin-1-ylacetamide?
The InChIKey is AHOTZOMMNFHZER-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-18(2)34-25-11-8-19(14-20(25)15-29)28-30-16-26(35-28)23-7-5-6-22-21(23)9-10-24(22)31-27(33)17-32-12-3-4-13-32/h5-8,11,14,16,18,24H,3-4,9-10,12-13,17H2,1-2H3,(H,31,33)/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-pyrrolidin-1-ylacetamide?
N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 486.64 g/mol, XLogP of 5.34, 7 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]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 53232654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).