N-[2-(cyclohexanecarbonylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide

C22H29N3O3S — CID 55806159

IUPACN-[2-(cyclohexanecarbonylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
SMILESCc1noc(C)c1CSc1ccccc1C(=O)NCCNC(=O)C1CCCCC1
InChIInChI=1S/C22H29N3O3S/c1-15-19(16(2)28-25-15)14-29-20-11-7-6-10-18(20)22(27)24-13-12-23-21(26)17-8-4-3-5-9-17/h6-7,10-11,17H,3-5,8-9,12-14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyQDOQXYWDRHMBTE-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.01
Rot. Bonds8

About N-[2-(cyclohexanecarbonylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide

N-[2-(cyclohexanecarbonylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide (PubChem CID 55806159) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[2-(cyclohexanecarbonylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[2-(cyclohexanecarbonylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
PubChem CID55806159
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN-[2-(cyclohexanecarbonylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
SMILESCc1noc(C)c1CSc1ccccc1C(=O)NCCNC(=O)C1CCCCC1
InChIInChI=1S/C22H29N3O3S/c1-15-19(16(2)28-25-15)14-29-20-11-7-6-10-18(20)22(27)24-13-12-23-21(26)17-8-4-3-5-9-17/h6-7,10-11,17H,3-5,8-9,12-14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyQDOQXYWDRHMBTE-UHFFFAOYSA-N
XLogP4.01
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-1-cyclohexylethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 119591141
N-[3-(dimethylamino)propyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 78781057
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 35437433
(2R)-N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]oxolane-2-carbohydrazide
CID 39480889
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]benzamide
CID 56558680
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 51925382
N-(3-amino-2-methylpropyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 119997351
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(2-methylimidazol-1-yl)propyl]benzamide
CID 55959114
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-phenylbutyl)benzamide
CID 51190356
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-pentan-3-ylbenzamide
CID 78782472
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 134022129
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]cyclopentanecarboxamide
CID 110646241

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexanecarbonylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[2-(cyclohexanecarbonylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide (CID 55806159) is N-[2-(cyclohexanecarbonylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[2-(cyclohexanecarbonylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[2-(cyclohexanecarbonylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide is Cc1noc(C)c1CSc1ccccc1C(=O)NCCNC(=O)C1CCCCC1.
What is the InChIKey of N-[2-(cyclohexanecarbonylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
The InChIKey is QDOQXYWDRHMBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-15-19(16(2)28-25-15)14-29-20-11-7-6-10-18(20)22(27)24-13-12-23-21(26)17-8-4-3-5-9-17/h6-7,10-11,17H,3-5,8-9,12-14H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N-[2-(cyclohexanecarbonylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
N-[2-(cyclohexanecarbonylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 415.56 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexanecarbonylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 55806159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).