2-[ethyl-[3-[[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid

C18H29N5O3S — CID 122025529

IUPAC2-[ethyl-[3-[[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2CCN(Cc3cnc(C)s3)CC2)C1
InChIInChI=1S/C18H29N5O3S/c1-3-22(12-17(24)25)15-8-14(9-15)20-18(26)23-6-4-21(5-7-23)11-16-10-19-13(2)27-16/h10,14-15H,3-9,11-12H2,1-2H3,(H,20,26)(H,24,25)
InChIKeyLXXFLMQJBSOZJY-UHFFFAOYSA-N
MW395.53 g/mol
LogP1.22
Rot. Bonds7

About 2-[ethyl-[3-[[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid (PubChem CID 122025529) has the molecular formula C18H29N5O3S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[ethyl-[3-[[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
PubChem CID122025529
Molecular FormulaC18H29N5O3S
Molecular Weight395.53 g/mol
Exact Mass395.20
IUPAC Name2-[ethyl-[3-[[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2CCN(Cc3cnc(C)s3)CC2)C1
InChIInChI=1S/C18H29N5O3S/c1-3-22(12-17(24)25)15-8-14(9-15)20-18(26)23-6-4-21(5-7-23)11-16-10-19-13(2)27-16/h10,14-15H,3-9,11-12H2,1-2H3,(H,20,26)(H,24,25)
InChIKeyLXXFLMQJBSOZJY-UHFFFAOYSA-N
XLogP1.22
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid (CID 122025529) is 2-[ethyl-[3-[[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N2CCN(Cc3cnc(C)s3)CC2)C1.
What is the InChIKey of 2-[ethyl-[3-[[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?
The InChIKey is LXXFLMQJBSOZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3S/c1-3-22(12-17(24)25)15-8-14(9-15)20-18(26)23-6-4-21(5-7-23)11-16-10-19-13(2)27-16/h10,14-15H,3-9,11-12H2,1-2H3,(H,20,26)(H,24,25).
What are the key properties of 2-[ethyl-[3-[[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid has a molecular weight of 395.53 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122025529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).