N-(3-butan-2-yl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide

C20H33N5O3 — CID 59143463

IUPACN-(3-butan-2-yl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCCC(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)n(C)n1
InChIInChI=1S/C20H33N5O3/c1-4-15(2)17-14-18(23(3)22-17)21-20(27)25-9-5-8-24(10-11-25)19(26)16-6-12-28-13-7-16/h14-16H,4-13H2,1-3H3,(H,21,27)
InChIKeyNXPXPEVMDRGMCC-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.43
Rot. Bonds4

About N-(3-butan-2-yl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide

N-(3-butan-2-yl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 59143463) has the molecular formula C20H33N5O3 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-(3-butan-2-yl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-butan-2-yl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide
PubChem CID59143463
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC NameN-(3-butan-2-yl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCCC(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)n(C)n1
InChIInChI=1S/C20H33N5O3/c1-4-15(2)17-14-18(23(3)22-17)21-20(27)25-9-5-8-24(10-11-25)19(26)16-6-12-28-13-7-16/h14-16H,4-13H2,1-3H3,(H,21,27)
InChIKeyNXPXPEVMDRGMCC-UHFFFAOYSA-N
XLogP2.43
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-butan-2-yl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-butan-2-yl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide (CID 59143463) is N-(3-butan-2-yl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-butan-2-yl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-butan-2-yl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide is CCC(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)n(C)n1.
What is the InChIKey of N-(3-butan-2-yl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide?
The InChIKey is NXPXPEVMDRGMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-4-15(2)17-14-18(23(3)22-17)21-20(27)25-9-5-8-24(10-11-25)19(26)16-6-12-28-13-7-16/h14-16H,4-13H2,1-3H3,(H,21,27).
What are the key properties of N-(3-butan-2-yl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide?
N-(3-butan-2-yl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butan-2-yl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 59143463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).