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

C18H22N4O2S — CID 122061323

IUPAC2-[cyclopropylmethyl-[3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(Nc2nc(-c3ccccc3)ns2)C1
InChIInChI=1S/C18H22N4O2S/c23-16(24)11-22(10-12-6-7-12)15-8-14(9-15)19-18-20-17(21-25-18)13-4-2-1-3-5-13/h1-5,12,14-15H,6-11H2,(H,23,24)(H,19,20,21)
InChIKeyQYBLRWNXRACXLZ-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.94
Rot. Bonds8

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

2-[cyclopropylmethyl-[3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]cyclobutyl]amino]acetic acid (PubChem CID 122061323) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]cyclobutyl]amino]acetic acid
PubChem CID122061323
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name2-[cyclopropylmethyl-[3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(Nc2nc(-c3ccccc3)ns2)C1
InChIInChI=1S/C18H22N4O2S/c23-16(24)11-22(10-12-6-7-12)15-8-14(9-15)19-18-20-17(21-25-18)13-4-2-1-3-5-13/h1-5,12,14-15H,6-11H2,(H,23,24)(H,19,20,21)
InChIKeyQYBLRWNXRACXLZ-UHFFFAOYSA-N
XLogP2.94
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[cyclopropylmethyl-[3-(quinoxalin-2-ylamino)cyclobutyl]amino]acetic acid
CID 122061367
2-[[3-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061500
2-[cyclopropylmethyl-[3-[(3-methylquinoxalin-2-yl)amino]cyclobutyl]amino]acetic acid
CID 122061370
2-[cyclopropylmethyl-[3-[(2-cyclopropylpyrimidin-4-yl)amino]cyclobutyl]amino]acetic acid
CID 122061395
2-[cyclopropylmethyl-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]cyclobutyl]amino]acetic acid
CID 122061350
2-[cyclopropylmethyl-[3-(thiophen-3-ylmethylamino)cyclobutyl]amino]acetic acid
CID 122041559
N-(3-phenyl-1,2,4-thiadiazol-5-yl)cyclohexanecarboxamide
CID 10637031
2-[cyclopropylmethyl-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122086961
2-[cyclopropylmethyl-[3-[(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)amino]cyclobutyl]amino]acetic acid
CID 122061224
2-[cyclopropylmethyl-[3-[(7-fluoroisoquinolin-1-yl)amino]cyclobutyl]amino]acetic acid
CID 122061484
2-[cyclopropylmethyl-[3-[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid
CID 122061382
2-[cyclopropylmethyl-[3-[(5-nitro-2-pyridinyl)amino]cyclobutyl]amino]acetic acid
CID 122061569

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]cyclobutyl]amino]acetic acid (CID 122061323) is 2-[cyclopropylmethyl-[3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]cyclobutyl]amino]acetic acid is O=C(O)CN(CC1CC1)C1CC(Nc2nc(-c3ccccc3)ns2)C1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]cyclobutyl]amino]acetic acid?
The InChIKey is QYBLRWNXRACXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c23-16(24)11-22(10-12-6-7-12)15-8-14(9-15)19-18-20-17(21-25-18)13-4-2-1-3-5-13/h1-5,12,14-15H,6-11H2,(H,23,24)(H,19,20,21).
What are the key properties of 2-[cyclopropylmethyl-[3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]cyclobutyl]amino]acetic acid has a molecular weight of 358.47 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122061323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).