(2S,3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine

C17H26N4OS — CID 128992415

IUPAC(2S,3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine
SMILESCn1ccnc1[C@H]1OCCC[C@@H]1NCc1csc(C(C)(C)C)n1
InChIInChI=1S/C17H26N4OS/c1-17(2,3)16-20-12(11-23-16)10-19-13-6-5-9-22-14(13)15-18-7-8-21(15)4/h7-8,11,13-14,19H,5-6,9-10H2,1-4H3/t13-,14-/m0/s1
InChIKeyZVFLZYSMSNRIBS-KBPBESRZSA-N
MW334.49 g/mol
LogP3.18
Rot. Bonds4

About (2S,3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine

(2S,3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine (PubChem CID 128992415) has the molecular formula C17H26N4OS and a molecular weight of 334.49 g/mol. Its IUPAC name is (2S,3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine
PubChem CID128992415
Molecular FormulaC17H26N4OS
Molecular Weight334.49 g/mol
Exact Mass334.18
IUPAC Name(2S,3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine
SMILESCn1ccnc1[C@H]1OCCC[C@@H]1NCc1csc(C(C)(C)C)n1
InChIInChI=1S/C17H26N4OS/c1-17(2,3)16-20-12(11-23-16)10-19-13-6-5-9-22-14(13)15-18-7-8-21(15)4/h7-8,11,13-14,19H,5-6,9-10H2,1-4H3/t13-,14-/m0/s1
InChIKeyZVFLZYSMSNRIBS-KBPBESRZSA-N
XLogP3.18
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxolan-3-amine
CID 128976445
(2S,3S)-2-(1-methylimidazol-2-yl)-N-(1,3-thiazol-4-ylmethyl)oxan-3-amine
CID 128991372
(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]oxan-3-amine
CID 154738050
(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1-methylpyrrol-2-yl)methyl]oxan-3-amine
CID 128992705
(2S,3S)-N-(1-benzothiophen-2-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 128971716
(2S,3S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 128996194
(2S,3S)-2-(1-methylimidazol-2-yl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]oxan-3-amine
CID 128973094
(2S,3S)-N-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 129474459
(2S,3S)-N-(1H-indol-7-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 128965783
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxolan-3-amine
CID 128976628
(2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 129001372
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-(1,3-thiazol-4-ylmethyl)oxan-3-amine
CID 128993767

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine?
The IUPAC name of (2S,3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine (CID 128992415) is (2S,3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine.
What is the SMILES notation for (2S,3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine?
The canonical SMILES for (2S,3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine is Cn1ccnc1[C@H]1OCCC[C@@H]1NCc1csc(C(C)(C)C)n1.
What is the InChIKey of (2S,3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine?
The InChIKey is ZVFLZYSMSNRIBS-KBPBESRZSA-N. The full InChI is InChI=1S/C17H26N4OS/c1-17(2,3)16-20-12(11-23-16)10-19-13-6-5-9-22-14(13)15-18-7-8-21(15)4/h7-8,11,13-14,19H,5-6,9-10H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of (2S,3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine?
(2S,3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine has a molecular weight of 334.49 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine is sourced from PubChem (CID 128992415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).