[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone

C17H23N5O2 — CID 126774495

IUPAC[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
SMILESCc1[nH]ccc1C(=O)N1CCCN(Cc2noc(C3CC3)n2)CC1
InChIInChI=1S/C17H23N5O2/c1-12-14(5-6-18-12)17(23)22-8-2-7-21(9-10-22)11-15-19-16(24-20-15)13-3-4-13/h5-6,13,18H,2-4,7-11H2,1H3
InChIKeyYJNWTOINADFLEY-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.93
Rot. Bonds4

About [4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone

[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone (PubChem CID 126774495) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is [4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
PubChem CID126774495
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
SMILESCc1[nH]ccc1C(=O)N1CCCN(Cc2noc(C3CC3)n2)CC1
InChIInChI=1S/C17H23N5O2/c1-12-14(5-6-18-12)17(23)22-8-2-7-21(9-10-22)11-15-19-16(24-20-15)13-3-4-13/h5-6,13,18H,2-4,7-11H2,1H3
InChIKeyYJNWTOINADFLEY-UHFFFAOYSA-N
XLogP1.93
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 95863171
1-[5-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone
CID 137343339
4-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]pyridine-3-carboxamide
CID 133470396
6-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-N-methylpyridazine-3-carboxamide
CID 133329524
(3-hydroxypiperidin-1-yl)-(2-methyl-1H-pyrrol-3-yl)methanone
CID 111824446
(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-methyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133109882
1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 91942902
2-[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]acetic acid
CID 79606646
(4-aminopiperidin-1-yl)-(2-methyl-1H-pyrrol-3-yl)methanone
CID 119376460
(3S,4R)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-3,4-diol
CID 115278431
1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 55164811
(4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061253

Frequently Asked Questions

What is the IUPAC name of [4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone?
The IUPAC name of [4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone (CID 126774495) is [4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone.
What is the SMILES notation for [4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone?
The canonical SMILES for [4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone is Cc1[nH]ccc1C(=O)N1CCCN(Cc2noc(C3CC3)n2)CC1.
What is the InChIKey of [4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone?
The InChIKey is YJNWTOINADFLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-12-14(5-6-18-12)17(23)22-8-2-7-21(9-10-22)11-15-19-16(24-20-15)13-3-4-13/h5-6,13,18H,2-4,7-11H2,1H3.
What are the key properties of [4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone?
[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone has a molecular weight of 329.40 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 126774495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).