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

C16H25N5O3S2 — CID 122086961

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

2-[cyclopropylmethyl-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122086961) has the molecular formula C16H25N5O3S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[cyclopropylmethyl-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
• PubChem CID: 122086961
• Molecular Formula: C16H25N5O3S2
• Molecular Weight: 399.54 g/mol
• Exact Mass: 399.14
• IUPAC Name: 2-[cyclopropylmethyl-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
• SMILES: CCCSc1nsc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)n1
• InChI: InChI=1S/C16H25N5O3S2/c1-2-5-25-16-19-15(26-20-16)18-14(24)17-11-6-12(7-11)21(9-13(22)23)8-10-3-4-10/h10-12H,2-9H2,1H3,(H,22,23)(H2,17,18,19,20,24)
• InChIKey: GBPWGQXDFJOFAU-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.54
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid?

The IUPAC name of 2-[cyclopropylmethyl-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid (CID 122086961) is 2-[cyclopropylmethyl-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid.

What is the SMILES notation for 2-[cyclopropylmethyl-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid?

The canonical SMILES for 2-[cyclopropylmethyl-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid is CCCSc1nsc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)n1.

What is the InChIKey of 2-[cyclopropylmethyl-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid?

The InChIKey is GBPWGQXDFJOFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3S2/c1-2-5-25-16-19-15(26-20-16)18-14(24)17-11-6-12(7-11)21(9-13(22)23)8-10-3-4-10/h10-12H,2-9H2,1H3,(H,22,23)(H2,17,18,19,20,24).

What are the key properties of 2-[cyclopropylmethyl-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid?

2-[cyclopropylmethyl-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 399.54 g/mol, XLogP of 2.49, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropylmethyl-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122086961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).