2-[cyclopropylmethyl-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid

C13H18F2N4O2S — CID 122061171

IUPAC2-[cyclopropylmethyl-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(Nc2nnc(C(F)F)s2)C1
InChIInChI=1S/C13H18F2N4O2S/c14-11(15)12-17-18-13(22-12)16-8-3-9(4-8)19(6-10(20)21)5-7-1-2-7/h7-9,11H,1-6H2,(H,16,18)(H,20,21)
InChIKeySCRGKFVLKLKZIG-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.22
Rot. Bonds8

About 2-[cyclopropylmethyl-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid (PubChem CID 122061171) has the molecular formula C13H18F2N4O2S and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid
PubChem CID122061171
Molecular FormulaC13H18F2N4O2S
Molecular Weight332.38 g/mol
Exact Mass332.11
IUPAC Name2-[cyclopropylmethyl-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(Nc2nnc(C(F)F)s2)C1
InChIInChI=1S/C13H18F2N4O2S/c14-11(15)12-17-18-13(22-12)16-8-3-9(4-8)19(6-10(20)21)5-7-1-2-7/h7-9,11H,1-6H2,(H,16,18)(H,20,21)
InChIKeySCRGKFVLKLKZIG-UHFFFAOYSA-N
XLogP2.22
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[Ethyl-[3-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122087160
2-[[3-[(5-Tert-butyl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061336
2-[Cyclopropylmethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid
CID 122061338
2-[Cyclopropylmethyl-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid
CID 122061372
2-[[3-[(5-Tert-butyl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122061828
2-[Ethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid
CID 122061829
2-[Ethyl-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid
CID 122061875
2-[Cyclopropylmethyl-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073945

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid (CID 122061171) is 2-[cyclopropylmethyl-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid is O=C(O)CN(CC1CC1)C1CC(Nc2nnc(C(F)F)s2)C1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid?
The InChIKey is SCRGKFVLKLKZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N4O2S/c14-11(15)12-17-18-13(22-12)16-8-3-9(4-8)19(6-10(20)21)5-7-1-2-7/h7-9,11H,1-6H2,(H,16,18)(H,20,21).
What are the key properties of 2-[cyclopropylmethyl-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid has a molecular weight of 332.38 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122061171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).