N,1-dimethyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide

C16H24N4O3 — CID 127245336

IUPACN,1-dimethyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)C1CN(C)CCN(C(=O)c2noc3c2CCCC3)C1
InChIInChI=1S/C16H24N4O3/c1-17-15(21)11-9-19(2)7-8-20(10-11)16(22)14-12-5-3-4-6-13(12)23-18-14/h11H,3-10H2,1-2H3,(H,17,21)
InChIKeyZWVMZHNMURNDPT-UHFFFAOYSA-N
MW320.39 g/mol
LogP0.30
Rot. Bonds2

About N,1-dimethyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide

N,1-dimethyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide (PubChem CID 127245336) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is N,1-dimethyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound NameN,1-dimethyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide
PubChem CID127245336
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC NameN,1-dimethyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)C1CN(C)CCN(C(=O)c2noc3c2CCCC3)C1
InChIInChI=1S/C16H24N4O3/c1-17-15(21)11-9-19(2)7-8-20(10-11)16(22)14-12-5-3-4-6-13(12)23-18-14/h11H,3-10H2,1-2H3,(H,17,21)
InChIKeyZWVMZHNMURNDPT-UHFFFAOYSA-N
XLogP0.30
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N,1-dimethyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide with MolForge

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Related Compounds

(6R)-1-acetyl-N-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide
CID 125021208
[(2S)-2-[(1S)-1,2-dihydroxyethyl]morpholin-4-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 167853903
(6R)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide
CID 124961535
[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 122335027
[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 122333864
[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 99876836
[3-(4-chlorophenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 121146664
(6R)-N,1-dimethyl-4-(2-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepane-6-carboxamide
CID 125022126
[(3S)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 125025117
[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110106873
4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 163346701
[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 166211367

Frequently Asked Questions

What is the IUPAC name of N,1-dimethyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide?
The IUPAC name of N,1-dimethyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide (CID 127245336) is N,1-dimethyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for N,1-dimethyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for N,1-dimethyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide is CNC(=O)C1CN(C)CCN(C(=O)c2noc3c2CCCC3)C1.
What is the InChIKey of N,1-dimethyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide?
The InChIKey is ZWVMZHNMURNDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-17-15(21)11-9-19(2)7-8-20(10-11)16(22)14-12-5-3-4-6-13(12)23-18-14/h11H,3-10H2,1-2H3,(H,17,21).
What are the key properties of N,1-dimethyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide?
N,1-dimethyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide has a molecular weight of 320.39 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 127245336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).