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

C17H22N2OS — CID 124726602

IUPAC(1S,2R)-2-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydro-1H-inden-1-ol
SMILESCC(C)(C)c1cnc(CN[C@@H]2Cc3ccccc3[C@@H]2O)s1
InChIInChI=1S/C17H22N2OS/c1-17(2,3)14-9-19-15(21-14)10-18-13-8-11-6-4-5-7-12(11)16(13)20/h4-7,9,13,16,18,20H,8,10H2,1-3H3/t13-,16+/m1/s1
InChIKeyCCYPXAQYJLRCLF-CJNGLKHVSA-N
MW302.44 g/mol
LogP3.19
Rot. Bonds3

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

(1S,2R)-2-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydro-1H-inden-1-ol (PubChem CID 124726602) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is (1S,2R)-2-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name(1S,2R)-2-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydro-1H-inden-1-ol
PubChem CID124726602
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name(1S,2R)-2-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydro-1H-inden-1-ol
SMILESCC(C)(C)c1cnc(CN[C@@H]2Cc3ccccc3[C@@H]2O)s1
InChIInChI=1S/C17H22N2OS/c1-17(2,3)14-9-19-15(21-14)10-18-13-8-11-6-4-5-7-12(11)16(13)20/h4-7,9,13,16,18,20H,8,10H2,1-3H3/t13-,16+/m1/s1
InChIKeyCCYPXAQYJLRCLF-CJNGLKHVSA-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

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

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Related Compounds

(2S)-2-(cyclobutylamino)-2,3-dihydro-1H-inden-1-ol
CID 58393877
(1R,2S)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 71934982
2-(cycloheptylmethylamino)-2,3-dihydro-1H-inden-1-ol
CID 76775232
(1R,2S)-2-(3-methylbutylamino)-2,3-dihydro-1H-inden-1-ol
CID 99831571
N-[(1R,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetamide
CID 130969150
N-[4-[[(1S,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]cyclohexyl]acetamide
CID 99823686
N-[4-[[(1R,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]cyclohexyl]acetamide
CID 99823688
N-[4-[[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]cyclohexyl]acetamide
CID 99823685
1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 111508356
3-amino-6-[3-[[(1-hydroxy-2,3-dihydro-1H-inden-2-yl)amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide
CID 58710570
3,3-difluoro-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-2,2-dimethylpropanamide
CID 124883091
(1R,2S)-1-[(4-tert-butylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 49463406

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of (1S,2R)-2-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydro-1H-inden-1-ol (CID 124726602) is (1S,2R)-2-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for (1S,2R)-2-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for (1S,2R)-2-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydro-1H-inden-1-ol is CC(C)(C)c1cnc(CN[C@@H]2Cc3ccccc3[C@@H]2O)s1.
What is the InChIKey of (1S,2R)-2-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydro-1H-inden-1-ol?
The InChIKey is CCYPXAQYJLRCLF-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-17(2,3)14-9-19-15(21-14)10-18-13-8-11-6-4-5-7-12(11)16(13)20/h4-7,9,13,16,18,20H,8,10H2,1-3H3/t13-,16+/m1/s1.
What are the key properties of (1S,2R)-2-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydro-1H-inden-1-ol?
(1S,2R)-2-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydro-1H-inden-1-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 (1S,2R)-2-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 124726602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).