2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid

C12H16F3N5O3S — CID 122074660

IUPAC2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C12H16F3N5O3S/c1-2-20(5-8(21)22)7-3-6(4-7)16-10(23)17-11-19-18-9(24-11)12(13,14)15/h6-7H,2-5H2,1H3,(H,21,22)(H2,16,17,19,23)
InChIKeyBLBIUCMGMIIGNW-UHFFFAOYSA-N
MW367.35 g/mol
LogP1.62
Rot. Bonds6

About 2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122074660) has the molecular formula C12H16F3N5O3S and a molecular weight of 367.35 g/mol. Its IUPAC name is 2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122074660
Molecular FormulaC12H16F3N5O3S
Molecular Weight367.35 g/mol
Exact Mass367.09
IUPAC Name2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C12H16F3N5O3S/c1-2-20(5-8(21)22)7-3-6(4-7)16-10(23)17-11-19-18-9(24-11)12(13,14)15/h6-7H,2-5H2,1H3,(H,21,22)(H2,16,17,19,23)
InChIKeyBLBIUCMGMIIGNW-UHFFFAOYSA-N
XLogP1.62
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-Ethyl-1,3,4-thiadiazol-2-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 107642543
2-[(5-Methyl-1,3,4-thiadiazol-2-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 116368193
2-[Cyclopropylmethyl-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid
CID 122061171
2-[Cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid
CID 122061269
2-[Ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid
CID 122061753
2-[Cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122074661
2-[Ethyl-[3-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122087160
2-[Butan-2-yl-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino]acetic acid
CID 107642661
2-[Butan-2-yl-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino]acetic acid
CID 113509929
2-[(5-Methyl-1,3,4-thiadiazol-2-yl)carbamoyl-propan-2-ylamino]acetic acid
CID 116368009
2-[Cyclopentyl-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino]acetic acid
CID 116368174
2-[[3-[(5-Tert-butyl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122061828

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid (CID 122074660) is 2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)Nc2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of 2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is BLBIUCMGMIIGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O3S/c1-2-20(5-8(21)22)7-3-6(4-7)16-10(23)17-11-19-18-9(24-11)12(13,14)15/h6-7H,2-5H2,1H3,(H,21,22)(H2,16,17,19,23).
What are the key properties of 2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 367.35 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122074660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).