N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(4-methoxycyclohexanecarbonyl)-1,4-diazepane-1-carboxamide

C21H34N4O4 — CID 59143438

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-4-(4-methoxycyclohexanecarbonyl)-1,4-diazepane-1-carboxamide
SMILESCOC1CCC(C(=O)N2CCCN(C(=O)Nc3cc(C(C)(C)C)on3)CC2)CC1
InChIInChI=1S/C21H34N4O4/c1-21(2,3)17-14-18(23-29-17)22-20(27)25-11-5-10-24(12-13-25)19(26)15-6-8-16(28-4)9-7-15/h14-16H,5-13H2,1-4H3,(H,22,23,27)
InChIKeyKXUWRBLJLIAGAN-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.24
Rot. Bonds3

About N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(4-methoxycyclohexanecarbonyl)-1,4-diazepane-1-carboxamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(4-methoxycyclohexanecarbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 59143438) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(4-methoxycyclohexanecarbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-4-(4-methoxycyclohexanecarbonyl)-1,4-diazepane-1-carboxamide
PubChem CID59143438
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-4-(4-methoxycyclohexanecarbonyl)-1,4-diazepane-1-carboxamide
SMILESCOC1CCC(C(=O)N2CCCN(C(=O)Nc3cc(C(C)(C)C)on3)CC2)CC1
InChIInChI=1S/C21H34N4O4/c1-21(2,3)17-14-18(23-29-17)22-20(27)25-11-5-10-24(12-13-25)19(26)15-6-8-16(28-4)9-7-15/h14-16H,5-13H2,1-4H3,(H,22,23,27)
InChIKeyKXUWRBLJLIAGAN-UHFFFAOYSA-N
XLogP3.24
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(4-methoxycyclohexanecarbonyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(4-methoxycyclohexanecarbonyl)-1,4-diazepane-1-carboxamide (CID 59143438) is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(4-methoxycyclohexanecarbonyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(4-methoxycyclohexanecarbonyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(4-methoxycyclohexanecarbonyl)-1,4-diazepane-1-carboxamide is COC1CCC(C(=O)N2CCCN(C(=O)Nc3cc(C(C)(C)C)on3)CC2)CC1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(4-methoxycyclohexanecarbonyl)-1,4-diazepane-1-carboxamide?
The InChIKey is KXUWRBLJLIAGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-21(2,3)17-14-18(23-29-17)22-20(27)25-11-5-10-24(12-13-25)19(26)15-6-8-16(28-4)9-7-15/h14-16H,5-13H2,1-4H3,(H,22,23,27).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(4-methoxycyclohexanecarbonyl)-1,4-diazepane-1-carboxamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(4-methoxycyclohexanecarbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(4-methoxycyclohexanecarbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 59143438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).