3-cyclopropyl-5-[2-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole

C23H27N5O — CID 53182097

IUPAC3-cyclopropyl-5-[2-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole
SMILESCc1cccc(CN2CCCN(c3ncccc3-c3nc(C4CC4)no3)CC2)c1
InChIInChI=1S/C23H27N5O/c1-17-5-2-6-18(15-17)16-27-11-4-12-28(14-13-27)22-20(7-3-10-24-22)23-25-21(26-29-23)19-8-9-19/h2-3,5-7,10,15,19H,4,8-9,11-14,16H2,1H3
InChIKeyKEKMBOFRNURNAG-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.03
Rot. Bonds5

About 3-cyclopropyl-5-[2-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole

3-cyclopropyl-5-[2-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole (PubChem CID 53182097) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-cyclopropyl-5-[2-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[2-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole
PubChem CID53182097
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name3-cyclopropyl-5-[2-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole
SMILESCc1cccc(CN2CCCN(c3ncccc3-c3nc(C4CC4)no3)CC2)c1
InChIInChI=1S/C23H27N5O/c1-17-5-2-6-18(15-17)16-27-11-4-12-28(14-13-27)22-20(7-3-10-24-22)23-25-21(26-29-23)19-8-9-19/h2-3,5-7,10,15,19H,4,8-9,11-14,16H2,1H3
InChIKeyKEKMBOFRNURNAG-UHFFFAOYSA-N
XLogP4.03
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[2-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole?
The IUPAC name of 3-cyclopropyl-5-[2-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole (CID 53182097) is 3-cyclopropyl-5-[2-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-cyclopropyl-5-[2-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-cyclopropyl-5-[2-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole is Cc1cccc(CN2CCCN(c3ncccc3-c3nc(C4CC4)no3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-5-[2-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole?
The InChIKey is KEKMBOFRNURNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-17-5-2-6-18(15-17)16-27-11-4-12-28(14-13-27)22-20(7-3-10-24-22)23-25-21(26-29-23)19-8-9-19/h2-3,5-7,10,15,19H,4,8-9,11-14,16H2,1H3.
What are the key properties of 3-cyclopropyl-5-[2-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole?
3-cyclopropyl-5-[2-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole has a molecular weight of 389.50 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[2-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 53182097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).