N-(thiophen-2-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine

C16H23N3OS — CID 95778537

IUPACN-(thiophen-2-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCc1nn(C)c(C)c1[C@@H]1OCC[C@@H]1CNCc1cccs1
InChIInChI=1S/C16H23N3OS/c1-11-15(12(2)19(3)18-11)16-13(6-7-20-16)9-17-10-14-5-4-8-21-14/h4-5,8,13,16-17H,6-7,9-10H2,1-3H3/t13-,16-/m1/s1
InChIKeyCNKRAHQNWHVJND-CZUORRHYSA-N
MW305.45 g/mol
LogP2.97
Rot. Bonds5

About N-(thiophen-2-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine

N-(thiophen-2-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine (PubChem CID 95778537) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is N-(thiophen-2-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-(thiophen-2-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine
PubChem CID95778537
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC NameN-(thiophen-2-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCc1nn(C)c(C)c1[C@@H]1OCC[C@@H]1CNCc1cccs1
InChIInChI=1S/C16H23N3OS/c1-11-15(12(2)19(3)18-11)16-13(6-7-20-16)9-17-10-14-5-4-8-21-14/h4-5,8,13,16-17H,6-7,9-10H2,1-3H3/t13-,16-/m1/s1
InChIKeyCNKRAHQNWHVJND-CZUORRHYSA-N
XLogP2.97
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(thiophen-2-ylmethyl)-1-[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 95778536
[5-[[[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methylamino]methyl]furan-2-yl]methanol
CID 95778532
N-[(1-methylpyrazol-4-yl)methyl]-1-[(2S,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 95778546
N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 95778524
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-(1H-indol-4-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 96510800
(1R)-1-(4-chlorophenyl)-N-[[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methyl]ethanamine
CID 129461370
(1R)-1-(2,4-difluorophenyl)-N-[[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methyl]ethanamine
CID 129461358
(1S)-1-(2,4-difluorophenyl)-N-[[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methyl]ethanamine
CID 96511973
(1R)-1-(2,4-difluorophenyl)-N-[[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methyl]ethanamine
CID 129461359
(1R)-1-(2,5-difluorophenyl)-N-[[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methyl]ethanamine
CID 129461360

Frequently Asked Questions

What is the IUPAC name of N-(thiophen-2-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine?
The IUPAC name of N-(thiophen-2-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine (CID 95778537) is N-(thiophen-2-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine.
What is the SMILES notation for N-(thiophen-2-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine?
The canonical SMILES for N-(thiophen-2-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine is Cc1nn(C)c(C)c1[C@@H]1OCC[C@@H]1CNCc1cccs1.
What is the InChIKey of N-(thiophen-2-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine?
The InChIKey is CNKRAHQNWHVJND-CZUORRHYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-11-15(12(2)19(3)18-11)16-13(6-7-20-16)9-17-10-14-5-4-8-21-14/h4-5,8,13,16-17H,6-7,9-10H2,1-3H3/t13-,16-/m1/s1.
What are the key properties of N-(thiophen-2-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine?
N-(thiophen-2-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine has a molecular weight of 305.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-2-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine is sourced from PubChem (CID 95778537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).