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

C13H18F3N5O3S — CID 122087160

IUPAC2-[ethyl-[3-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2nnc(CC(F)(F)F)s2)C1
InChIInChI=1S/C13H18F3N5O3S/c1-2-21(6-10(22)23)8-3-7(4-8)17-11(24)18-12-20-19-9(25-12)5-13(14,15)16/h7-8H,2-6H2,1H3,(H,22,23)(H2,17,18,20,24)
InChIKeyNNLRPWISJDUVKI-UHFFFAOYSA-N
MW381.38 g/mol
LogP1.70
Rot. Bonds7

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

2-[ethyl-[3-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122087160) has the molecular formula C13H18F3N5O3S and a molecular weight of 381.38 g/mol. Its IUPAC name is 2-[ethyl-[3-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122087160
Molecular FormulaC13H18F3N5O3S
Molecular Weight381.38 g/mol
Exact Mass381.11
IUPAC Name2-[ethyl-[3-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2nnc(CC(F)(F)F)s2)C1
InChIInChI=1S/C13H18F3N5O3S/c1-2-21(6-10(22)23)8-3-7(4-8)17-11(24)18-12-20-19-9(25-12)5-13(14,15)16/h7-8H,2-6H2,1H3,(H,22,23)(H2,17,18,20,24)
InChIKeyNNLRPWISJDUVKI-UHFFFAOYSA-N
XLogP1.70
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 51.70
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-[Ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122074660
2-[Cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122074661
2-[Cyclopropyl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid
CID 106262139
2-[Butan-2-yl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid
CID 106262142
2-[2-Methylpropyl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid
CID 106262238
2-[[5-(2-Methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl-propan-2-ylamino]acetic acid
CID 106262262
2-[[5-(2-Methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl-propylamino]acetic acid
CID 106262303

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid (CID 122087160) is 2-[ethyl-[3-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)Nc2nnc(CC(F)(F)F)s2)C1.
What is the InChIKey of 2-[ethyl-[3-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is NNLRPWISJDUVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O3S/c1-2-21(6-10(22)23)8-3-7(4-8)17-11(24)18-12-20-19-9(25-12)5-13(14,15)16/h7-8H,2-6H2,1H3,(H,22,23)(H2,17,18,20,24).
What are the key properties of 2-[ethyl-[3-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 381.38 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122087160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).