1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cycloheptane-1-carboxylic acid

C12H16F3N3O2S — CID 114449454

IUPAC1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(CNc2nnc(C(F)(F)F)s2)CCCCCC1
InChIInChI=1S/C12H16F3N3O2S/c13-12(14,15)8-17-18-10(21-8)16-7-11(9(19)20)5-3-1-2-4-6-11/h1-7H2,(H,16,18)(H,19,20)
InChIKeyIKTCFJMFCPDKFP-UHFFFAOYSA-N
MW323.34 g/mol
LogP3.39
Rot. Bonds4

About 1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cycloheptane-1-carboxylic acid

1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cycloheptane-1-carboxylic acid (PubChem CID 114449454) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cycloheptane-1-carboxylic acid
PubChem CID114449454
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(CNc2nnc(C(F)(F)F)s2)CCCCCC1
InChIInChI=1S/C12H16F3N3O2S/c13-12(14,15)8-17-18-10(21-8)16-7-11(9(19)20)5-3-1-2-4-6-11/h1-7H2,(H,16,18)(H,19,20)
InChIKeyIKTCFJMFCPDKFP-UHFFFAOYSA-N
XLogP3.39
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid
CID 114449455
1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclobutan-1-ol
CID 114448526
2-[1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclopropyl]ethanol
CID 114749641
4,4-dimethyl-1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol
CID 114449710
1-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115436140
N-[(1-propan-2-ylcyclopropyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 104924706
1-[(1-hydroxycyclobutyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 111437559
1-[[(4-methyl-1,3-thiazol-2-yl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115433243
[1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]methanol
CID 114448761
5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentanamide
CID 106238655
4-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid
CID 114449330
2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 784732

Frequently Asked Questions

What is the IUPAC name of 1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cycloheptane-1-carboxylic acid (CID 114449454) is 1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cycloheptane-1-carboxylic acid is O=C(O)C1(CNc2nnc(C(F)(F)F)s2)CCCCCC1.
What is the InChIKey of 1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cycloheptane-1-carboxylic acid?
The InChIKey is IKTCFJMFCPDKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c13-12(14,15)8-17-18-10(21-8)16-7-11(9(19)20)5-3-1-2-4-6-11/h1-7H2,(H,16,18)(H,19,20).
What are the key properties of 1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cycloheptane-1-carboxylic acid?
1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cycloheptane-1-carboxylic acid has a molecular weight of 323.34 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 114449454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).