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

C15H22N4OS — CID 96997099

IUPACN-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCCc1nc(CNC[C@@H]2CCO[C@@H]2c2cnn(C)c2)cs1
InChIInChI=1S/C15H22N4OS/c1-3-14-18-13(10-21-14)8-16-6-11-4-5-20-15(11)12-7-17-19(2)9-12/h7,9-11,15-16H,3-6,8H2,1-2H3/t11-,15-/m0/s1
InChIKeyFAUATVHWJQUYLQ-NHYWBVRUSA-N
MW306.44 g/mol
LogP2.31
Rot. Bonds6

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

N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine (PubChem CID 96997099) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
PubChem CID96997099
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC NameN-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCCc1nc(CNC[C@@H]2CCO[C@@H]2c2cnn(C)c2)cs1
InChIInChI=1S/C15H22N4OS/c1-3-14-18-13(10-21-14)8-16-6-11-4-5-20-15(11)12-7-17-19(2)9-12/h7,9-11,15-16H,3-6,8H2,1-2H3/t11-,15-/m0/s1
InChIKeyFAUATVHWJQUYLQ-NHYWBVRUSA-N
XLogP2.31
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
The IUPAC name of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine (CID 96997099) is N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine.
What is the SMILES notation for N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
The canonical SMILES for N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine is CCc1nc(CNC[C@@H]2CCO[C@@H]2c2cnn(C)c2)cs1.
What is the InChIKey of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
The InChIKey is FAUATVHWJQUYLQ-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-3-14-18-13(10-21-14)8-16-6-11-4-5-20-15(11)12-7-17-19(2)9-12/h7,9-11,15-16H,3-6,8H2,1-2H3/t11-,15-/m0/s1.
What are the key properties of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine has a molecular weight of 306.44 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine is sourced from PubChem (CID 96997099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).