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

C14H19ClN4O4 — CID 124999845

IUPAC(6S)-1-acetyl-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1,4-diazepane-6-carboxamide
SMILESCC(=O)N1CCN(C(=O)CCc2cc(Cl)no2)C[C@@H](C(N)=O)C1
InChIInChI=1S/C14H19ClN4O4/c1-9(20)18-4-5-19(8-10(7-18)14(16)22)13(21)3-2-11-6-12(15)17-23-11/h6,10H,2-5,7-8H2,1H3,(H2,16,22)/t10-/m0/s1
InChIKeyRRQXZZVUOZOCGA-JTQLQIEISA-N
MW342.78 g/mol
LogP0.05
Rot. Bonds4

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

(6S)-1-acetyl-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1,4-diazepane-6-carboxamide (PubChem CID 124999845) has the molecular formula C14H19ClN4O4 and a molecular weight of 342.78 g/mol. Its IUPAC name is (6S)-1-acetyl-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-1-acetyl-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1,4-diazepane-6-carboxamide
PubChem CID124999845
Molecular FormulaC14H19ClN4O4
Molecular Weight342.78 g/mol
Exact Mass342.11
IUPAC Name(6S)-1-acetyl-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1,4-diazepane-6-carboxamide
SMILESCC(=O)N1CCN(C(=O)CCc2cc(Cl)no2)C[C@@H](C(N)=O)C1
InChIInChI=1S/C14H19ClN4O4/c1-9(20)18-4-5-19(8-10(7-18)14(16)22)13(21)3-2-11-6-12(15)17-23-11/h6,10H,2-5,7-8H2,1H3,(H2,16,22)/t10-/m0/s1
InChIKeyRRQXZZVUOZOCGA-JTQLQIEISA-N
XLogP0.05
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide
CID 125015697
1-acetyl-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-1,4-diazepane-6-carboxamide
CID 110107423
(9aS)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95144493
(6R)-1-acetyl-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-6-carboxamide
CID 124996817
(6R)-1-acetyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-6-carboxamide
CID 124982435
4-(4-acetyl-6-carbamoyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
CID 110107410
3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(1-methyltetrazol-5-yl)morpholin-4-yl]propan-1-one;formic acid
CID 166598459
3-(3-chloro-1,2-oxazol-5-yl)-1-[(2S)-2-(1,4-dimethylimidazol-2-yl)morpholin-4-yl]propan-1-one
CID 124960798
(3aS,6aR)-5-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 163309800
3-(3-chloro-1,2-oxazol-5-yl)-1-[(2R)-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 95719518
3-(3-chloro-1,2-oxazol-5-yl)-1-[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]propan-1-one
CID 124978226
(4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56894990

Frequently Asked Questions

What is the IUPAC name of (6S)-1-acetyl-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-1-acetyl-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1,4-diazepane-6-carboxamide (CID 124999845) is (6S)-1-acetyl-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-1-acetyl-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-1-acetyl-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1,4-diazepane-6-carboxamide is CC(=O)N1CCN(C(=O)CCc2cc(Cl)no2)C[C@@H](C(N)=O)C1.
What is the InChIKey of (6S)-1-acetyl-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1,4-diazepane-6-carboxamide?
The InChIKey is RRQXZZVUOZOCGA-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19ClN4O4/c1-9(20)18-4-5-19(8-10(7-18)14(16)22)13(21)3-2-11-6-12(15)17-23-11/h6,10H,2-5,7-8H2,1H3,(H2,16,22)/t10-/m0/s1.
What are the key properties of (6S)-1-acetyl-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1,4-diazepane-6-carboxamide?
(6S)-1-acetyl-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1,4-diazepane-6-carboxamide has a molecular weight of 342.78 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-acetyl-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124999845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).