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

C14H19F3N4O2S — CID 1394610

IUPACN-cycloheptyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
SMILESO=C(CCC(=O)NC1CCCCCC1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C14H19F3N4O2S/c15-14(16,17)12-20-21-13(24-12)19-11(23)8-7-10(22)18-9-5-3-1-2-4-6-9/h9H,1-8H2,(H,18,22)(H,19,21,23)
InChIKeyUGDVXRPFCVBGEH-UHFFFAOYSA-N
MW364.39 g/mol
LogP3.11
Rot. Bonds5

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

N-cycloheptyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide (PubChem CID 1394610) has the molecular formula C14H19F3N4O2S and a molecular weight of 364.39 g/mol. Its IUPAC name is N-cycloheptyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide.

Molecular Properties

Compound NameN-cycloheptyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
PubChem CID1394610
Molecular FormulaC14H19F3N4O2S
Molecular Weight364.39 g/mol
Exact Mass364.12
IUPAC NameN-cycloheptyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
SMILESO=C(CCC(=O)NC1CCCCCC1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C14H19F3N4O2S/c15-14(16,17)12-20-21-13(24-12)19-11(23)8-7-10(22)18-9-5-3-1-2-4-6-9/h9H,1-8H2,(H,18,22)(H,19,21,23)
InChIKeyUGDVXRPFCVBGEH-UHFFFAOYSA-N
XLogP3.11
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The IUPAC name of N-cycloheptyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide (CID 1394610) is N-cycloheptyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide.
What is the SMILES notation for N-cycloheptyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The canonical SMILES for N-cycloheptyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide is O=C(CCC(=O)NC1CCCCCC1)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-cycloheptyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The InChIKey is UGDVXRPFCVBGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O2S/c15-14(16,17)12-20-21-13(24-12)19-11(23)8-7-10(22)18-9-5-3-1-2-4-6-9/h9H,1-8H2,(H,18,22)(H,19,21,23).
What are the key properties of N-cycloheptyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
N-cycloheptyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide has a molecular weight of 364.39 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide is sourced from PubChem (CID 1394610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).