1-acetyl-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-1,4-diazepane-6-carboxamide

C16H24N4O4 — CID 110107423

IUPAC1-acetyl-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-1,4-diazepane-6-carboxamide
SMILESCC(=O)N1CCN(C(=O)CCc2c(C)noc2C)CC(C(N)=O)C1
InChIInChI=1S/C16H24N4O4/c1-10-14(11(2)24-18-10)4-5-15(22)20-7-6-19(12(3)21)8-13(9-20)16(17)23/h13H,4-9H2,1-3H3,(H2,17,23)
InChIKeyCXFOTJRZFWRGPU-UHFFFAOYSA-N
MW336.39 g/mol
LogP0.02
Rot. Bonds4

About 1-acetyl-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-1,4-diazepane-6-carboxamide

1-acetyl-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-1,4-diazepane-6-carboxamide (PubChem CID 110107423) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-acetyl-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-acetyl-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-1,4-diazepane-6-carboxamide
PubChem CID110107423
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name1-acetyl-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-1,4-diazepane-6-carboxamide
SMILESCC(=O)N1CCN(C(=O)CCc2c(C)noc2C)CC(C(N)=O)C1
InChIInChI=1S/C16H24N4O4/c1-10-14(11(2)24-18-10)4-5-15(22)20-7-6-19(12(3)21)8-13(9-20)16(17)23/h13H,4-9H2,1-3H3,(H2,17,23)
InChIKeyCXFOTJRZFWRGPU-UHFFFAOYSA-N
XLogP0.02
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 78791717
(6S)-1-acetyl-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1,4-diazepane-6-carboxamide
CID 124999845
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81209406
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 134000213
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 121197474
1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 97417122
1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 124891839
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]propan-1-one
CID 110156686
(6R)-1-acetyl-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-6-carboxamide
CID 124996817
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 97210246
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 127246669
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one
CID 70754765

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-acetyl-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-1,4-diazepane-6-carboxamide (CID 110107423) is 1-acetyl-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-acetyl-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-acetyl-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-1,4-diazepane-6-carboxamide is CC(=O)N1CCN(C(=O)CCc2c(C)noc2C)CC(C(N)=O)C1.
What is the InChIKey of 1-acetyl-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-1,4-diazepane-6-carboxamide?
The InChIKey is CXFOTJRZFWRGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-10-14(11(2)24-18-10)4-5-15(22)20-7-6-19(12(3)21)8-13(9-20)16(17)23/h13H,4-9H2,1-3H3,(H2,17,23).
What are the key properties of 1-acetyl-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-1,4-diazepane-6-carboxamide?
1-acetyl-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-1,4-diazepane-6-carboxamide has a molecular weight of 336.39 g/mol, XLogP of 0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 110107423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).