1-[4-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C18H26N6O2 — CID 137339423

IUPAC1-[4-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCCN(Cc2cc(C3CC3)on2)CC1
InChIInChI=1S/C18H26N6O2/c25-18(3-1-8-24-14-19-13-20-24)23-7-2-6-22(9-10-23)12-16-11-17(26-21-16)15-4-5-15/h11,13-15H,1-10,12H2
InChIKeyVEIBVBAVXVHENF-UHFFFAOYSA-N
MW358.45 g/mol
LogP1.66
Rot. Bonds7

About 1-[4-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[4-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 137339423) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-[4-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID137339423
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name1-[4-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCCN(Cc2cc(C3CC3)on2)CC1
InChIInChI=1S/C18H26N6O2/c25-18(3-1-8-24-14-19-13-20-24)23-7-2-6-22(9-10-23)12-16-11-17(26-21-16)15-4-5-15/h11,13-15H,1-10,12H2
InChIKeyVEIBVBAVXVHENF-UHFFFAOYSA-N
XLogP1.66
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 138806091
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899775
1-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 137341935
1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 70734448
5-cyclopropyl-3-(pyrrolidin-1-ylmethyl)-1,2-oxazole
CID 53017343
1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 134036629
1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 125178537
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70745575
2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 119041061
5-cyclopropyl-3-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole
CID 165435543
1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]piperidin-4-ol
CID 171323981
1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 94528437

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 137339423) is 1-[4-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is O=C(CCCn1cncn1)N1CCCN(Cc2cc(C3CC3)on2)CC1.
What is the InChIKey of 1-[4-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is VEIBVBAVXVHENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c25-18(3-1-8-24-14-19-13-20-24)23-7-2-6-22(9-10-23)12-16-11-17(26-21-16)15-4-5-15/h11,13-15H,1-10,12H2.
What are the key properties of 1-[4-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[4-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 358.45 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 137339423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).