1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(5-methylthiophen-2-yl)methyl]methanamine

C15H21N3OS — CID 97006937

IUPAC1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(5-methylthiophen-2-yl)methyl]methanamine
SMILESCc1ccc(CNC[C@@H]2CCO[C@@H]2c2cnn(C)c2)s1
InChIInChI=1S/C15H21N3OS/c1-11-3-4-14(20-11)9-16-7-12-5-6-19-15(12)13-8-17-18(2)10-13/h3-4,8,10,12,15-16H,5-7,9H2,1-2H3/t12-,15-/m0/s1
InChIKeyYGEFLFZURLWQLO-WFASDCNBSA-N
MW291.42 g/mol
LogP2.66
Rot. Bonds5

About 1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(5-methylthiophen-2-yl)methyl]methanamine

1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(5-methylthiophen-2-yl)methyl]methanamine (PubChem CID 97006937) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(5-methylthiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(5-methylthiophen-2-yl)methyl]methanamine
PubChem CID97006937
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(5-methylthiophen-2-yl)methyl]methanamine
SMILESCc1ccc(CNC[C@@H]2CCO[C@@H]2c2cnn(C)c2)s1
InChIInChI=1S/C15H21N3OS/c1-11-3-4-14(20-11)9-16-7-12-5-6-19-15(12)13-8-17-18(2)10-13/h3-4,8,10,12,15-16H,5-7,9H2,1-2H3/t12-,15-/m0/s1
InChIKeyYGEFLFZURLWQLO-WFASDCNBSA-N
XLogP2.66
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 97075466
1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 97075465
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97002741
1-cyclopropyl-N-[[(2R,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]methanamine
CID 97217161
N,N-dimethyl-5-[[[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]methyl]-1,3-thiazol-2-amine
CID 71929280
1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-(thiophen-3-ylmethyl)methanamine
CID 71873043
1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]methanamine
CID 97075757
N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-[(2R,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97073264
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 71929312
(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]oxan-3-amine
CID 128967215
N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97009872
N-(1,3-benzodioxol-4-ylmethyl)-1-[(2R,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97009873

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(5-methylthiophen-2-yl)methyl]methanamine?
The IUPAC name of 1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(5-methylthiophen-2-yl)methyl]methanamine (CID 97006937) is 1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(5-methylthiophen-2-yl)methyl]methanamine.
What is the SMILES notation for 1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(5-methylthiophen-2-yl)methyl]methanamine?
The canonical SMILES for 1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(5-methylthiophen-2-yl)methyl]methanamine is Cc1ccc(CNC[C@@H]2CCO[C@@H]2c2cnn(C)c2)s1.
What is the InChIKey of 1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(5-methylthiophen-2-yl)methyl]methanamine?
The InChIKey is YGEFLFZURLWQLO-WFASDCNBSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-11-3-4-14(20-11)9-16-7-12-5-6-19-15(12)13-8-17-18(2)10-13/h3-4,8,10,12,15-16H,5-7,9H2,1-2H3/t12-,15-/m0/s1.
What are the key properties of 1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(5-methylthiophen-2-yl)methyl]methanamine?
1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(5-methylthiophen-2-yl)methyl]methanamine has a molecular weight of 291.42 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(5-methylthiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 97006937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).