(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]oxan-3-amine

C15H21N3OS — CID 128967215

IUPAC(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]oxan-3-amine
SMILESCc1ccc(CN[C@H]2CCCO[C@@H]2c2cnn(C)c2)s1
InChIInChI=1S/C15H21N3OS/c1-11-5-6-13(20-11)9-16-14-4-3-7-19-15(14)12-8-17-18(2)10-12/h5-6,8,10,14-16H,3-4,7,9H2,1-2H3/t14-,15+/m0/s1
InChIKeyYSMPRUZNBITFTD-LSDHHAIUSA-N
MW291.42 g/mol
LogP2.80
Rot. Bonds4

About (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]oxan-3-amine

(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]oxan-3-amine (PubChem CID 128967215) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]oxan-3-amine.

Molecular Properties

Compound Name(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]oxan-3-amine
PubChem CID128967215
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]oxan-3-amine
SMILESCc1ccc(CN[C@H]2CCCO[C@@H]2c2cnn(C)c2)s1
InChIInChI=1S/C15H21N3OS/c1-11-5-6-13(20-11)9-16-14-4-3-7-19-15(14)12-8-17-18(2)10-12/h5-6,8,10,14-16H,3-4,7,9H2,1-2H3/t14-,15+/m0/s1
InChIKeyYSMPRUZNBITFTD-LSDHHAIUSA-N
XLogP2.80
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]oxan-3-amine
CID 129007130
1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(5-methylthiophen-2-yl)methyl]methanamine
CID 97006937
(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine
CID 129336378
(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]oxan-3-amine
CID 128968973
(2R,3S)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine
CID 129001673
(2R,3S)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine
CID 129001325
(2R,3S)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine
CID 129005833
(2R,3S)-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine
CID 129007096
(2S,6R)-2,6-dimethyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]oxan-4-amine
CID 129338401
(2R,6R)-2,6-dimethyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]oxan-4-amine
CID 129338399
N-[[2-(1-methylpyrazol-4-yl)oxan-3-yl]methyl]propan-2-amine
CID 79365651
N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-1-[(2S)-oxolan-2-yl]methanesulfonamide
CID 129333429

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]oxan-3-amine?
The IUPAC name of (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]oxan-3-amine (CID 128967215) is (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]oxan-3-amine.
What is the SMILES notation for (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]oxan-3-amine?
The canonical SMILES for (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]oxan-3-amine is Cc1ccc(CN[C@H]2CCCO[C@@H]2c2cnn(C)c2)s1.
What is the InChIKey of (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]oxan-3-amine?
The InChIKey is YSMPRUZNBITFTD-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-11-5-6-13(20-11)9-16-14-4-3-7-19-15(14)12-8-17-18(2)10-12/h5-6,8,10,14-16H,3-4,7,9H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]oxan-3-amine?
(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]oxan-3-amine has a molecular weight of 291.42 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]oxan-3-amine is sourced from PubChem (CID 128967215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).