N-cyclooctyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide

C15H21F3N4O2S — CID 4977394

IUPACN-cyclooctyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
SMILESO=C(CCC(=O)NC1CCCCCCC1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C15H21F3N4O2S/c16-15(17,18)13-21-22-14(25-13)20-12(24)9-8-11(23)19-10-6-4-2-1-3-5-7-10/h10H,1-9H2,(H,19,23)(H,20,22,24)
InChIKeyJDTWLVFHLHLNBP-UHFFFAOYSA-N
MW378.42 g/mol
LogP3.50
Rot. Bonds5

About N-cyclooctyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide

N-cyclooctyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide (PubChem CID 4977394) has the molecular formula C15H21F3N4O2S and a molecular weight of 378.42 g/mol. Its IUPAC name is N-cyclooctyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide.

Molecular Properties

Compound NameN-cyclooctyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
PubChem CID4977394
Molecular FormulaC15H21F3N4O2S
Molecular Weight378.42 g/mol
Exact Mass378.13
IUPAC NameN-cyclooctyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
SMILESO=C(CCC(=O)NC1CCCCCCC1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C15H21F3N4O2S/c16-15(17,18)13-21-22-14(25-13)20-12(24)9-8-11(23)19-10-6-4-2-1-3-5-7-10/h10H,1-9H2,(H,19,23)(H,20,22,24)
InChIKeyJDTWLVFHLHLNBP-UHFFFAOYSA-N
XLogP3.50
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 940931
N-cyclopropyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 943075
3-cyclopentyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 52569880
3-amino-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide;hydrochloride
CID 119279556
4-(3,5-dimethylpiperidin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3738935
5-(dithiolan-3-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 55636834
N-(3,5-dimethylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 1399512
methyl 5-oxo-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentanoate
CID 126796489
3-pyridin-4-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 60507342
4-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2175175
(3R)-1-cyclohexyl-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 7336940
4-(cycloheptylamino)-4-oxobutanoic acid
CID 2932888

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The IUPAC name of N-cyclooctyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide (CID 4977394) is N-cyclooctyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide.
What is the SMILES notation for N-cyclooctyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The canonical SMILES for N-cyclooctyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide is O=C(CCC(=O)NC1CCCCCCC1)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-cyclooctyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The InChIKey is JDTWLVFHLHLNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O2S/c16-15(17,18)13-21-22-14(25-13)20-12(24)9-8-11(23)19-10-6-4-2-1-3-5-7-10/h10H,1-9H2,(H,19,23)(H,20,22,24).
What are the key properties of N-cyclooctyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
N-cyclooctyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide has a molecular weight of 378.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide is sourced from PubChem (CID 4977394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).