N-[[2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]thian-4-amine

C15H25N3OS — CID 71929057

IUPACN-[[2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]thian-4-amine
SMILESCCn1cc(C2OCCC2CNC2CCSCC2)cn1
InChIInChI=1S/C15H25N3OS/c1-2-18-11-13(10-17-18)15-12(3-6-19-15)9-16-14-4-7-20-8-5-14/h10-12,14-16H,2-9H2,1H3
InChIKeyBHDHWXBRSOXBKM-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.47
Rot. Bonds5

About N-[[2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]thian-4-amine

N-[[2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]thian-4-amine (PubChem CID 71929057) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is N-[[2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]thian-4-amine.

Molecular Properties

Compound NameN-[[2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]thian-4-amine
PubChem CID71929057
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC NameN-[[2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]thian-4-amine
SMILESCCn1cc(C2OCCC2CNC2CCSCC2)cn1
InChIInChI=1S/C15H25N3OS/c1-2-18-11-13(10-17-18)15-12(3-6-19-15)9-16-14-4-7-20-8-5-14/h10-12,14-16H,2-9H2,1H3
InChIKeyBHDHWXBRSOXBKM-UHFFFAOYSA-N
XLogP2.47
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

rac-(2R,3S)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]oxolan-3-amine dihydrochloride
CID 122155807
2,2-dimethyl-N-[[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]butan-1-amine
CID 71929305
2-(Fluoromethyl)-6-(1-methylpyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazine
CID 90331760
2-methyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-3-methylsulfanylpropanamide
CID 129001184
rac-(2R,3S)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]oxolan-3-amine
CID 122155808
rac-(2R,3S)-2-[1-(cyclopropylmethyl)-1H-pyrazol-4-yl]oxolan-3-amine
CID 122164222
6-(1-Methylpyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
CID 90331575
1-Methyl-4-(4-methylsulfanyloxan-2-yl)pyrazole
CID 168887054
[2-(1-Cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-ethenyl-methylidene-lambda4-sulfane
CID 168887149
[2-(1-Cyclopropylpyrazol-4-yl)oxan-4-yl]methanethiol
CID 168887341
1-Cyclopropyl-4-(6-methyl-4-methylsulfanyloxan-2-yl)pyrazole
CID 168887767
1-Methyl-4-(6-methyl-4-methylsulfanyloxan-2-yl)pyrazole
CID 170182274

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]thian-4-amine?
The IUPAC name of N-[[2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]thian-4-amine (CID 71929057) is N-[[2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]thian-4-amine.
What is the SMILES notation for N-[[2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]thian-4-amine?
The canonical SMILES for N-[[2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]thian-4-amine is CCn1cc(C2OCCC2CNC2CCSCC2)cn1.
What is the InChIKey of N-[[2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]thian-4-amine?
The InChIKey is BHDHWXBRSOXBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-2-18-11-13(10-17-18)15-12(3-6-19-15)9-16-14-4-7-20-8-5-14/h10-12,14-16H,2-9H2,1H3.
What are the key properties of N-[[2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]thian-4-amine?
N-[[2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]thian-4-amine has a molecular weight of 295.45 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]thian-4-amine is sourced from PubChem (CID 71929057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).