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

C15H23N5O3S — CID 122073945

IUPAC2-[cyclopropylmethyl-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCc1nnc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)s1
InChIInChI=1S/C15H23N5O3S/c1-2-12-18-19-15(24-12)17-14(23)16-10-5-11(6-10)20(8-13(21)22)7-9-3-4-9/h9-11H,2-8H2,1H3,(H,21,22)(H2,16,17,19,23)
InChIKeyQZYORSUBSNVCHQ-UHFFFAOYSA-N
MW353.45 g/mol
LogP1.55
Rot. Bonds8

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

2-[cyclopropylmethyl-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122073945) has the molecular formula C15H23N5O3S and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122073945
Molecular FormulaC15H23N5O3S
Molecular Weight353.45 g/mol
Exact Mass353.15
IUPAC Name2-[cyclopropylmethyl-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCc1nnc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)s1
InChIInChI=1S/C15H23N5O3S/c1-2-12-18-19-15(24-12)17-14(23)16-10-5-11(6-10)20(8-13(21)22)7-9-3-4-9/h9-11H,2-8H2,1H3,(H,21,22)(H2,16,17,19,23)
InChIKeyQZYORSUBSNVCHQ-UHFFFAOYSA-N
XLogP1.55
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 51.55
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-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid (CID 122073945) is 2-[cyclopropylmethyl-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid is CCc1nnc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)s1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is QZYORSUBSNVCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O3S/c1-2-12-18-19-15(24-12)17-14(23)16-10-5-11(6-10)20(8-13(21)22)7-9-3-4-9/h9-11H,2-8H2,1H3,(H,21,22)(H2,16,17,19,23).
What are the key properties of 2-[cyclopropylmethyl-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 353.45 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122073945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).