(2S,3S)-2-(1-methylimidazol-2-yl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]oxan-3-amine

C17H26N4OS — CID 128973094

IUPAC(2S,3S)-2-(1-methylimidazol-2-yl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]oxan-3-amine
SMILESCC(C)Cc1ncc(CN[C@H]2CCCO[C@@H]2c2nccn2C)s1
InChIInChI=1S/C17H26N4OS/c1-12(2)9-15-20-11-13(23-15)10-19-14-5-4-8-22-16(14)17-18-6-7-21(17)3/h6-7,11-12,14,16,19H,4-5,8-10H2,1-3H3/t14-,16-/m0/s1
InChIKeyBBQRAJGRIGRAAS-HOCLYGCPSA-N
MW334.49 g/mol
LogP3.09
Rot. Bonds6

About (2S,3S)-2-(1-methylimidazol-2-yl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]oxan-3-amine

(2S,3S)-2-(1-methylimidazol-2-yl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]oxan-3-amine (PubChem CID 128973094) has the molecular formula C17H26N4OS and a molecular weight of 334.49 g/mol. Its IUPAC name is (2S,3S)-2-(1-methylimidazol-2-yl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]oxan-3-amine.

Molecular Properties

Compound Name(2S,3S)-2-(1-methylimidazol-2-yl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]oxan-3-amine
PubChem CID128973094
Molecular FormulaC17H26N4OS
Molecular Weight334.49 g/mol
Exact Mass334.18
IUPAC Name(2S,3S)-2-(1-methylimidazol-2-yl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]oxan-3-amine
SMILESCC(C)Cc1ncc(CN[C@H]2CCCO[C@@H]2c2nccn2C)s1
InChIInChI=1S/C17H26N4OS/c1-12(2)9-15-20-11-13(23-15)10-19-14-5-4-8-22-16(14)17-18-6-7-21(17)3/h6-7,11-12,14,16,19H,4-5,8-10H2,1-3H3/t14-,16-/m0/s1
InChIKeyBBQRAJGRIGRAAS-HOCLYGCPSA-N
XLogP3.09
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-(1,3-thiazol-4-ylmethyl)oxan-3-amine
CID 128991372
(2S,3S)-N-(1-benzothiophen-2-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 128971716
(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1-methylpyrrol-2-yl)methyl]oxan-3-amine
CID 128992705
(2S,3S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 128996194
(2S,3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 128992415
(2S,3S)-2-(1-methylimidazol-2-yl)-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]oxolan-3-amine
CID 128976671
(2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 129001372
(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-[(2-bromo-5-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 128993709
(2S,3S)-N-(1H-indol-7-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 128965783
(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxolan-3-amine
CID 128976445

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1-methylimidazol-2-yl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]oxan-3-amine?
The IUPAC name of (2S,3S)-2-(1-methylimidazol-2-yl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]oxan-3-amine (CID 128973094) is (2S,3S)-2-(1-methylimidazol-2-yl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]oxan-3-amine.
What is the SMILES notation for (2S,3S)-2-(1-methylimidazol-2-yl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]oxan-3-amine?
The canonical SMILES for (2S,3S)-2-(1-methylimidazol-2-yl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]oxan-3-amine is CC(C)Cc1ncc(CN[C@H]2CCCO[C@@H]2c2nccn2C)s1.
What is the InChIKey of (2S,3S)-2-(1-methylimidazol-2-yl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]oxan-3-amine?
The InChIKey is BBQRAJGRIGRAAS-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H26N4OS/c1-12(2)9-15-20-11-13(23-15)10-19-14-5-4-8-22-16(14)17-18-6-7-21(17)3/h6-7,11-12,14,16,19H,4-5,8-10H2,1-3H3/t14-,16-/m0/s1.
What are the key properties of (2S,3S)-2-(1-methylimidazol-2-yl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]oxan-3-amine?
(2S,3S)-2-(1-methylimidazol-2-yl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]oxan-3-amine has a molecular weight of 334.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1-methylimidazol-2-yl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]oxan-3-amine is sourced from PubChem (CID 128973094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).