(1R,2S)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2,3-dihydro-1H-inden-2-ol

C17H22N2OS — CID 71934982

IUPAC(1R,2S)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2,3-dihydro-1H-inden-2-ol
SMILESCC(C)(C)c1ncc(CN[C@@H]2c3ccccc3C[C@@H]2O)s1
InChIInChI=1S/C17H22N2OS/c1-17(2,3)16-19-10-12(21-16)9-18-15-13-7-5-4-6-11(13)8-14(15)20/h4-7,10,14-15,18,20H,8-9H2,1-3H3/t14-,15+/m0/s1
InChIKeyQMLMXCHPWTYHFD-LSDHHAIUSA-N
MW302.44 g/mol
LogP3.19
Rot. Bonds3

About (1R,2S)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2,3-dihydro-1H-inden-2-ol

(1R,2S)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 71934982) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is (1R,2S)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2,3-dihydro-1H-inden-2-ol
PubChem CID71934982
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name(1R,2S)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2,3-dihydro-1H-inden-2-ol
SMILESCC(C)(C)c1ncc(CN[C@@H]2c3ccccc3C[C@@H]2O)s1
InChIInChI=1S/C17H22N2OS/c1-17(2,3)16-19-10-12(21-16)9-18-15-13-7-5-4-6-11(13)8-14(15)20/h4-7,10,14-15,18,20H,8-9H2,1-3H3/t14-,15+/m0/s1
InChIKeyQMLMXCHPWTYHFD-LSDHHAIUSA-N
XLogP3.19
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (1R,2S)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2,3-dihydro-1H-inden-2-ol (CID 71934982) is (1R,2S)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1R,2S)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1R,2S)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2,3-dihydro-1H-inden-2-ol is CC(C)(C)c1ncc(CN[C@@H]2c3ccccc3C[C@@H]2O)s1.
What is the InChIKey of (1R,2S)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2,3-dihydro-1H-inden-2-ol?
The InChIKey is QMLMXCHPWTYHFD-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-17(2,3)16-19-10-12(21-16)9-18-15-13-7-5-4-6-11(13)8-14(15)20/h4-7,10,14-15,18,20H,8-9H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of (1R,2S)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2,3-dihydro-1H-inden-2-ol?
(1R,2S)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 302.44 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 71934982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).