N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide

C20H33N5O3 — CID 54582482

IUPACN-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCn1nc(C(C)(C)C)cc1NC(=O)N1CCCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C20H33N5O3/c1-20(2,3)16-14-17(23(4)22-16)21-19(27)25-9-5-8-24(10-11-25)18(26)15-6-12-28-13-7-15/h14-15H,5-13H2,1-4H3,(H,21,27)
InChIKeyWARXHNZFOLIEBN-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.21
Rot. Bonds2

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

N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 54582482) has the molecular formula C20H33N5O3 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide
PubChem CID54582482
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCn1nc(C(C)(C)C)cc1NC(=O)N1CCCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C20H33N5O3/c1-20(2,3)16-14-17(23(4)22-16)21-19(27)25-9-5-8-24(10-11-25)18(26)15-6-12-28-13-7-15/h14-15H,5-13H2,1-4H3,(H,21,27)
InChIKeyWARXHNZFOLIEBN-UHFFFAOYSA-N
XLogP2.21
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-tert-butyl-1H-pyrazol-5-yl)-4-(tetrahydro-2H-pyran-4-carbonyl)-1,4-diazepane-1-carboxamide
CID 54581988
4-ethyl-N-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]-3-oxo-1,4-diazepane-1-carboxamide
CID 125140067
N-[5-tert-butyl-2-(oxan-4-ylmethyl)pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 87088016
N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]oxane-4-carboxamide
CID 72138859
N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
CID 118766889
N-(1-methyl-3-phenylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide
CID 59143421
N-(3-butan-2-yl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide
CID 59143463
N-(3-tert-butyl-1-methylpyrazol-5-yl)-1,4-diazepane-1-carboxamide
CID 59535464
2,2-dimethyl-N-(1-methyl-3-propan-2-ylpyrazol-5-yl)-4-(oxan-4-yl)butanamide
CID 89774237
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2,2-dimethyl-3-(oxan-4-yl)-3-oxopropanamide
CID 117789849
[3-Tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]urea
CID 123221774
6-amino-4-methyl-2-(oxan-4-yl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
CID 124178398

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide (CID 54582482) is N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide is Cn1nc(C(C)(C)C)cc1NC(=O)N1CCCN(C(=O)C2CCOCC2)CC1.
What is the InChIKey of N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide?
The InChIKey is WARXHNZFOLIEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-20(2,3)16-14-17(23(4)22-16)21-19(27)25-9-5-8-24(10-11-25)18(26)15-6-12-28-13-7-15/h14-15H,5-13H2,1-4H3,(H,21,27).
What are the key properties of N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide?
N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 54582482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).