1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone

C19H21N5O2S — CID 53182126

IUPAC1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESCc1noc(-c2cccnc2N2CCCN(C(=O)Cc3cccs3)CC2)n1
InChIInChI=1S/C19H21N5O2S/c1-14-21-19(26-22-14)16-6-2-7-20-18(16)24-9-4-8-23(10-11-24)17(25)13-15-5-3-12-27-15/h2-3,5-7,12H,4,8-11,13H2,1H3
InChIKeyGNJAVPVYOOOIMW-UHFFFAOYSA-N
MW383.48 g/mol
LogP2.78
Rot. Bonds4

About 1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone

1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (PubChem CID 53182126) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
PubChem CID53182126
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESCc1noc(-c2cccnc2N2CCCN(C(=O)Cc3cccs3)CC2)n1
InChIInChI=1S/C19H21N5O2S/c1-14-21-19(26-22-14)16-6-2-7-20-18(16)24-9-4-8-23(10-11-24)17(25)13-15-5-3-12-27-15/h2-3,5-7,12H,4,8-11,13H2,1H3
InChIKeyGNJAVPVYOOOIMW-UHFFFAOYSA-N
XLogP2.78
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (CID 53182126) is 1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is Cc1noc(-c2cccnc2N2CCCN(C(=O)Cc3cccs3)CC2)n1.
What is the InChIKey of 1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is GNJAVPVYOOOIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-14-21-19(26-22-14)16-6-2-7-20-18(16)24-9-4-8-23(10-11-24)17(25)13-15-5-3-12-27-15/h2-3,5-7,12H,4,8-11,13H2,1H3.
What are the key properties of 1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 383.48 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 53182126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).