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

C26H28N4O2S — CID 53232428

IUPAC2-[[(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
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NCC(=O)N(C)C)s2)cc1C#N
InChIInChI=1S/C26H28N4O2S/c1-16(2)32-23-11-8-17(12-18(23)13-27)26-29-14-24(33-26)21-7-5-6-20-19(21)9-10-22(20)28-15-25(31)30(3)4/h5-8,11-12,14,16,22,28H,9-10,15H2,1-4H3/t22-/m0/s1
InChIKeyXSZVUKXQDQTDQT-QFIPXVFZSA-N
MW460.60 g/mol
LogP4.80
Rot. Bonds7

About 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

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 (PubChem CID 53232428) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID53232428
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC Name2-[[(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
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NCC(=O)N(C)C)s2)cc1C#N
InChIInChI=1S/C26H28N4O2S/c1-16(2)32-23-11-8-17(12-18(23)13-27)26-29-14-24(33-26)21-7-5-6-20-19(21)9-10-22(20)28-15-25(31)30(3)4/h5-8,11-12,14,16,22,28H,9-10,15H2,1-4H3/t22-/m0/s1
InChIKeyXSZVUKXQDQTDQT-QFIPXVFZSA-N
XLogP4.80
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NCC(=O)N(C)C)s2)cc1C#N.
What is the InChIKey of 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?
The InChIKey is XSZVUKXQDQTDQT-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-16(2)32-23-11-8-17(12-18(23)13-27)26-29-14-24(33-26)21-7-5-6-20-19(21)9-10-22(20)28-15-25(31)30(3)4/h5-8,11-12,14,16,22,28H,9-10,15H2,1-4H3/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 460.60 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53232428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).