N-[[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]acetamide

C16H26N4O4 — CID 110118785

IUPACN-[[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]acetamide
SMILESCC(=O)NCC1(O)COCCN(C(=O)c2cc(C(C)(C)C)[nH]n2)C1
InChIInChI=1S/C16H26N4O4/c1-11(21)17-8-16(23)9-20(5-6-24-10-16)14(22)12-7-13(19-18-12)15(2,3)4/h7,23H,5-6,8-10H2,1-4H3,(H,17,21)(H,18,19)
InChIKeyNKWAVIKIMAVQIM-UHFFFAOYSA-N
MW338.41 g/mol
LogP0.05
Rot. Bonds3

About N-[[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]acetamide

N-[[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]acetamide (PubChem CID 110118785) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-[[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]acetamide
PubChem CID110118785
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC NameN-[[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]acetamide
SMILESCC(=O)NCC1(O)COCCN(C(=O)c2cc(C(C)(C)C)[nH]n2)C1
InChIInChI=1S/C16H26N4O4/c1-11(21)17-8-16(23)9-20(5-6-24-10-16)14(22)12-7-13(19-18-12)15(2,3)4/h7,23H,5-6,8-10H2,1-4H3,(H,17,21)(H,18,19)
InChIKeyNKWAVIKIMAVQIM-UHFFFAOYSA-N
XLogP0.05
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]acetamide?
The IUPAC name of N-[[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]acetamide (CID 110118785) is N-[[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]acetamide.
What is the SMILES notation for N-[[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]acetamide?
The canonical SMILES for N-[[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]acetamide is CC(=O)NCC1(O)COCCN(C(=O)c2cc(C(C)(C)C)[nH]n2)C1.
What is the InChIKey of N-[[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]acetamide?
The InChIKey is NKWAVIKIMAVQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4/c1-11(21)17-8-16(23)9-20(5-6-24-10-16)14(22)12-7-13(19-18-12)15(2,3)4/h7,23H,5-6,8-10H2,1-4H3,(H,17,21)(H,18,19).
What are the key properties of N-[[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]acetamide?
N-[[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]acetamide has a molecular weight of 338.41 g/mol, XLogP of 0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]acetamide is sourced from PubChem (CID 110118785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).