N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]ethyl]cyclopropanecarboxamide

C14H21N3O3S — CID 51152967

IUPACN-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]ethyl]cyclopropanecarboxamide
SMILESCc1noc(C)c1CSCC(=O)NCCNC(=O)C1CC1
InChIInChI=1S/C14H21N3O3S/c1-9-12(10(2)20-17-9)7-21-8-13(18)15-5-6-16-14(19)11-3-4-11/h11H,3-8H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyDKRVEPWSRINWDO-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.17
Rot. Bonds8

About N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]ethyl]cyclopropanecarboxamide

N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 51152967) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]ethyl]cyclopropanecarboxamide
PubChem CID51152967
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC NameN-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]ethyl]cyclopropanecarboxamide
SMILESCc1noc(C)c1CSCC(=O)NCCNC(=O)C1CC1
InChIInChI=1S/C14H21N3O3S/c1-9-12(10(2)20-17-9)7-21-8-13(18)15-5-6-16-14(19)11-3-4-11/h11H,3-8H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyDKRVEPWSRINWDO-UHFFFAOYSA-N
XLogP1.17
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.17
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

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide
CID 60623814
N-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18105931
N-(2-cyclopropyl-2-hydroxyethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 55171020
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]cyclopentanecarboxamide
CID 110646241
3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
CID 62674245
N-tert-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 51139661
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-hydroxy-2,3-dimethylbutyl)acetamide
CID 111484487
1-(cyclopropanecarbonyl)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]piperidine-4-carboxamide
CID 72871515
N-cyano-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 79194350
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid
CID 2106598
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 30826058
N-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidin-4-yl]cyclohexanecarboxamide
CID 86857649

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]ethyl]cyclopropanecarboxamide (CID 51152967) is N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]ethyl]cyclopropanecarboxamide is Cc1noc(C)c1CSCC(=O)NCCNC(=O)C1CC1.
What is the InChIKey of N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is DKRVEPWSRINWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-9-12(10(2)20-17-9)7-21-8-13(18)15-5-6-16-14(19)11-3-4-11/h11H,3-8H2,1-2H3,(H,15,18)(H,16,19).
What are the key properties of N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 311.41 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 51152967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).