2-[(1R)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole

C18H24N6OS — CID 97089717

IUPAC2-[(1R)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESC[C@H](c1nnc(-c2cccs2)o1)N1CCCN(Cc2cnn(C)c2)CC1
InChIInChI=1S/C18H24N6OS/c1-14(17-20-21-18(25-17)16-5-3-10-26-16)24-7-4-6-23(8-9-24)13-15-11-19-22(2)12-15/h3,5,10-12,14H,4,6-9,13H2,1-2H3/t14-/m1/s1
InChIKeyNYOUSWHGMHXLMS-CQSZACIVSA-N
MW372.50 g/mol
LogP2.80
Rot. Bonds5

About 2-[(1R)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole

2-[(1R)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 97089717) has the molecular formula C18H24N6OS and a molecular weight of 372.50 g/mol. Its IUPAC name is 2-[(1R)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1R)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID97089717
Molecular FormulaC18H24N6OS
Molecular Weight372.50 g/mol
Exact Mass372.17
IUPAC Name2-[(1R)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESC[C@H](c1nnc(-c2cccs2)o1)N1CCCN(Cc2cnn(C)c2)CC1
InChIInChI=1S/C18H24N6OS/c1-14(17-20-21-18(25-17)16-5-3-10-26-16)24-7-4-6-23(8-9-24)13-15-11-19-22(2)12-15/h3,5,10-12,14H,4,6-9,13H2,1-2H3/t14-/m1/s1
InChIKeyNYOUSWHGMHXLMS-CQSZACIVSA-N
XLogP2.80
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(1R)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 55470954
(2R)-1-[4-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]propan-2-ol
CID 95312496
(2S)-1-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]propan-2-ol
CID 95312493
2-[(1R)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 9047168
2-[(1S)-1-[(4S)-4-propylazepan-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 97027423
1-morpholin-4-yl-2-[4-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 30955766
2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 95156130
N-phenyl-2-[4-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]acetamide
CID 55516747
1-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperidine-4-carboxamide
CID 9034758
thiophen-2-yl-[4-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]methanone
CID 18197702
[1-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]pyrrolidin-3-yl]methanol
CID 111543771
1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane
CID 124623662

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(1R)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole (CID 97089717) is 2-[(1R)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1R)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1R)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole is C[C@H](c1nnc(-c2cccs2)o1)N1CCCN(Cc2cnn(C)c2)CC1.
What is the InChIKey of 2-[(1R)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is NYOUSWHGMHXLMS-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24N6OS/c1-14(17-20-21-18(25-17)16-5-3-10-26-16)24-7-4-6-23(8-9-24)13-15-11-19-22(2)12-15/h3,5,10-12,14H,4,6-9,13H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-[(1R)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
2-[(1R)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 372.50 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 97089717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).