2-methyl-5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide

C11H14F3N3O2S — CID 145480664

IUPAC2-methyl-5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide
SMILESCC1SCC#CC(C(F)(F)F)NCC(=O)NC1C(N)=O
InChIInChI=1S/C11H14F3N3O2S/c1-6-9(10(15)19)17-8(18)5-16-7(11(12,13)14)3-2-4-20-6/h6-7,9,16H,4-5H2,1H3,(H2,15,19)(H,17,18)
InChIKeyIDVXQCNHTREDQZ-UHFFFAOYSA-N
MW309.31 g/mol
LogP-0.38
Rot. Bonds1

About 2-methyl-5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide

2-methyl-5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide (PubChem CID 145480664) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 2-methyl-5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide.

Molecular Properties

Compound Name2-methyl-5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide
PubChem CID145480664
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name2-methyl-5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide
SMILESCC1SCC#CC(C(F)(F)F)NCC(=O)NC1C(N)=O
InChIInChI=1S/C11H14F3N3O2S/c1-6-9(10(15)19)17-8(18)5-16-7(11(12,13)14)3-2-4-20-6/h6-7,9,16H,4-5H2,1H3,(H2,15,19)(H,17,18)
InChIKeyIDVXQCNHTREDQZ-UHFFFAOYSA-N
XLogP-0.38
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Acetyl-DL-methioninamide
CID 536763
(S)-2-Acetamido-4-(methylthio)butanamide
CID 7004900
5-oxo-N-(2,2,2-trifluoroethyl)-1,4-thiazepane-3-carboxamide
CID 71798103
2-amino-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
CID 76892736
2-(Trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yn-5-one
CID 87443130
2-(Trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide
CID 87443675
N-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide
CID 87443677
5-Oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide
CID 91339404
(2R)-2-amino-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
CID 104906864
2-acetamido-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide
CID 123961001
[4-Methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
CID 130236559
(2R)-2-amino-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;hydrochloride
CID 130236586

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide?
The IUPAC name of 2-methyl-5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide (CID 145480664) is 2-methyl-5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide.
What is the SMILES notation for 2-methyl-5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide?
The canonical SMILES for 2-methyl-5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide is CC1SCC#CC(C(F)(F)F)NCC(=O)NC1C(N)=O.
What is the InChIKey of 2-methyl-5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide?
The InChIKey is IDVXQCNHTREDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-6-9(10(15)19)17-8(18)5-16-7(11(12,13)14)3-2-4-20-6/h6-7,9,16H,4-5H2,1H3,(H2,15,19)(H,17,18).
What are the key properties of 2-methyl-5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide?
2-methyl-5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide has a molecular weight of 309.31 g/mol, XLogP of -0.38, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide is sourced from PubChem (CID 145480664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).