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

C14H18F3N5O3S — CID 122074661

IUPAC2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(NC(=O)Nc2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C14H18F3N5O3S/c15-14(16,17)11-20-21-13(26-11)19-12(25)18-8-3-9(4-8)22(6-10(23)24)5-7-1-2-7/h7-9H,1-6H2,(H,23,24)(H2,18,19,21,25)
InChIKeyWNTBFCZOPIMJPG-UHFFFAOYSA-N
MW393.39 g/mol
LogP2.01
Rot. Bonds7

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

2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122074661) has the molecular formula C14H18F3N5O3S and a molecular weight of 393.39 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122074661
Molecular FormulaC14H18F3N5O3S
Molecular Weight393.39 g/mol
Exact Mass393.11
IUPAC Name2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(NC(=O)Nc2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C14H18F3N5O3S/c15-14(16,17)11-20-21-13(26-11)19-12(25)18-8-3-9(4-8)22(6-10(23)24)5-7-1-2-7/h7-9H,1-6H2,(H,23,24)(H2,18,19,21,25)
InChIKeyWNTBFCZOPIMJPG-UHFFFAOYSA-N
XLogP2.01
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid (CID 122074661) is 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid is O=C(O)CN(CC1CC1)C1CC(NC(=O)Nc2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is WNTBFCZOPIMJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O3S/c15-14(16,17)11-20-21-13(26-11)19-12(25)18-8-3-9(4-8)22(6-10(23)24)5-7-1-2-7/h7-9H,1-6H2,(H,23,24)(H2,18,19,21,25).
What are the key properties of 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 393.39 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122074661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).