2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide

C16H25N3O4S2 — CID 167261330

IUPAC2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
SMILESCC1(C)SC(=O)N(CCNC(=O)CSCC(=O)NCC2CCC2)C1=O
InChIInChI=1S/C16H25N3O4S2/c1-16(2)14(22)19(15(23)25-16)7-6-17-12(20)9-24-10-13(21)18-8-11-4-3-5-11/h11H,3-10H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyHJELFNASWGQNGZ-UHFFFAOYSA-N
MW387.53 g/mol
LogP1.23
Rot. Bonds9

About 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide

2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide (PubChem CID 167261330) has the molecular formula C16H25N3O4S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
PubChem CID167261330
Molecular FormulaC16H25N3O4S2
Molecular Weight387.53 g/mol
Exact Mass387.13
IUPAC Name2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
SMILESCC1(C)SC(=O)N(CCNC(=O)CSCC(=O)NCC2CCC2)C1=O
InChIInChI=1S/C16H25N3O4S2/c1-16(2)14(22)19(15(23)25-16)7-6-17-12(20)9-24-10-13(21)18-8-11-4-3-5-11/h11H,3-10H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyHJELFNASWGQNGZ-UHFFFAOYSA-N
XLogP1.23
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
The IUPAC name of 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide (CID 167261330) is 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide is CC1(C)SC(=O)N(CCNC(=O)CSCC(=O)NCC2CCC2)C1=O.
What is the InChIKey of 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
The InChIKey is HJELFNASWGQNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S2/c1-16(2)14(22)19(15(23)25-16)7-6-17-12(20)9-24-10-13(21)18-8-11-4-3-5-11/h11H,3-10H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide has a molecular weight of 387.53 g/mol, XLogP of 1.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide is sourced from PubChem (CID 167261330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).