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

C17H24N4OS — CID 96510884

IUPACN-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCCn1cc([C@H]2OCC[C@H]2CNCc2csc(C3CC3)n2)cn1
InChIInChI=1S/C17H24N4OS/c1-2-21-10-14(8-19-21)16-13(5-6-22-16)7-18-9-15-11-23-17(20-15)12-3-4-12/h8,10-13,16,18H,2-7,9H2,1H3/t13-,16-/m0/s1
InChIKeyMCTJKOZTFMWXIZ-BBRMVZONSA-N
MW332.47 g/mol
LogP3.10
Rot. Bonds7

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

N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine (PubChem CID 96510884) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
PubChem CID96510884
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC NameN-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCCn1cc([C@H]2OCC[C@H]2CNCc2csc(C3CC3)n2)cn1
InChIInChI=1S/C17H24N4OS/c1-2-21-10-14(8-19-21)16-13(5-6-22-16)7-18-9-15-11-23-17(20-15)12-3-4-12/h8,10-13,16,18H,2-7,9H2,1H3/t13-,16-/m0/s1
InChIKeyMCTJKOZTFMWXIZ-BBRMVZONSA-N
XLogP3.10
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine?
The IUPAC name of N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine (CID 96510884) is N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine.
What is the SMILES notation for N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine?
The canonical SMILES for N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine is CCn1cc([C@H]2OCC[C@H]2CNCc2csc(C3CC3)n2)cn1.
What is the InChIKey of N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine?
The InChIKey is MCTJKOZTFMWXIZ-BBRMVZONSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-2-21-10-14(8-19-21)16-13(5-6-22-16)7-18-9-15-11-23-17(20-15)12-3-4-12/h8,10-13,16,18H,2-7,9H2,1H3/t13-,16-/m0/s1.
What are the key properties of N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine?
N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine has a molecular weight of 332.47 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine is sourced from PubChem (CID 96510884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).