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

C15H24N4O2S — CID 122061338

IUPAC2-[cyclopropylmethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid
SMILESCC(C)c1nnc(NC2CC(N(CC(=O)O)CC3CC3)C2)s1
InChIInChI=1S/C15H24N4O2S/c1-9(2)14-17-18-15(22-14)16-11-5-12(6-11)19(8-13(20)21)7-10-3-4-10/h9-12H,3-8H2,1-2H3,(H,16,18)(H,20,21)
InChIKeyFVTLCESNRGNLOQ-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.40
Rot. Bonds8

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

2-[cyclopropylmethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid (PubChem CID 122061338) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid
PubChem CID122061338
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Name2-[cyclopropylmethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid
SMILESCC(C)c1nnc(NC2CC(N(CC(=O)O)CC3CC3)C2)s1
InChIInChI=1S/C15H24N4O2S/c1-9(2)14-17-18-15(22-14)16-11-5-12(6-11)19(8-13(20)21)7-10-3-4-10/h9-12H,3-8H2,1-2H3,(H,16,18)(H,20,21)
InChIKeyFVTLCESNRGNLOQ-UHFFFAOYSA-N
XLogP2.40
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid (CID 122061338) is 2-[cyclopropylmethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid is CC(C)c1nnc(NC2CC(N(CC(=O)O)CC3CC3)C2)s1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid?
The InChIKey is FVTLCESNRGNLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-9(2)14-17-18-15(22-14)16-11-5-12(6-11)19(8-13(20)21)7-10-3-4-10/h9-12H,3-8H2,1-2H3,(H,16,18)(H,20,21).
What are the key properties of 2-[cyclopropylmethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid has a molecular weight of 324.45 g/mol, XLogP of 2.40, 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-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122061338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).