1-[2-[3-[2-[2-[2-cyano-3-(cyanomethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-N-methylanilino]-2-oxoethyl]piperidine-2-carboxamide

C28H38N8O4S — CID 58796084

IUPAC1-[2-[3-[2-[2-[2-cyano-3-(cyanomethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-N-methylanilino]-2-oxoethyl]piperidine-2-carboxamide
SMILESCCN1C(=O)C(CCNc2cccc(N(C)C(=O)CN3CCCCC3C(N)=O)c2)SC1CC(C#N)C(=O)NCC#N
InChIInChI=1S/C28H38N8O4S/c1-3-36-25(15-19(17-30)27(39)33-13-11-29)41-23(28(36)40)10-12-32-20-7-6-8-21(16-20)34(2)24(37)18-35-14-5-4-9-22(35)26(31)38/h6-8,16,19,22-23,25,32H,3-5,9-10,12-15,18H2,1-2H3,(H2,31,38)(H,33,39)
InChIKeyLRRIXAZOLKBKBN-UHFFFAOYSA-N
MW582.73 g/mol
LogP1.25
Rot. Bonds13

About 1-[2-[3-[2-[2-[2-cyano-3-(cyanomethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-N-methylanilino]-2-oxoethyl]piperidine-2-carboxamide

1-[2-[3-[2-[2-[2-cyano-3-(cyanomethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-N-methylanilino]-2-oxoethyl]piperidine-2-carboxamide (PubChem CID 58796084) has the molecular formula C28H38N8O4S and a molecular weight of 582.73 g/mol. Its IUPAC name is 1-[2-[3-[2-[2-[2-cyano-3-(cyanomethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-N-methylanilino]-2-oxoethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[3-[2-[2-[2-cyano-3-(cyanomethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-N-methylanilino]-2-oxoethyl]piperidine-2-carboxamide
PubChem CID58796084
Molecular FormulaC28H38N8O4S
Molecular Weight582.73 g/mol
Exact Mass582.27
IUPAC Name1-[2-[3-[2-[2-[2-cyano-3-(cyanomethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-N-methylanilino]-2-oxoethyl]piperidine-2-carboxamide
SMILESCCN1C(=O)C(CCNc2cccc(N(C)C(=O)CN3CCCCC3C(N)=O)c2)SC1CC(C#N)C(=O)NCC#N
InChIInChI=1S/C28H38N8O4S/c1-3-36-25(15-19(17-30)27(39)33-13-11-29)41-23(28(36)40)10-12-32-20-7-6-8-21(16-20)34(2)24(37)18-35-14-5-4-9-22(35)26(31)38/h6-8,16,19,22-23,25,32H,3-5,9-10,12-15,18H2,1-2H3,(H2,31,38)(H,33,39)
InChIKeyLRRIXAZOLKBKBN-UHFFFAOYSA-N
XLogP1.25
TPSA175.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.73
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-[3-[2-[2-[2-cyano-3-(cyanomethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-N-methylanilino]-2-oxoethyl]piperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-[2-[2-cyano-3-(cyanomethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-N-methylanilino]-2-oxoethyl]piperidine-2-carboxamide?
The IUPAC name of 1-[2-[3-[2-[2-[2-cyano-3-(cyanomethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-N-methylanilino]-2-oxoethyl]piperidine-2-carboxamide (CID 58796084) is 1-[2-[3-[2-[2-[2-cyano-3-(cyanomethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-N-methylanilino]-2-oxoethyl]piperidine-2-carboxamide.
What is the SMILES notation for 1-[2-[3-[2-[2-[2-cyano-3-(cyanomethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-N-methylanilino]-2-oxoethyl]piperidine-2-carboxamide?
The canonical SMILES for 1-[2-[3-[2-[2-[2-cyano-3-(cyanomethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-N-methylanilino]-2-oxoethyl]piperidine-2-carboxamide is CCN1C(=O)C(CCNc2cccc(N(C)C(=O)CN3CCCCC3C(N)=O)c2)SC1CC(C#N)C(=O)NCC#N.
What is the InChIKey of 1-[2-[3-[2-[2-[2-cyano-3-(cyanomethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-N-methylanilino]-2-oxoethyl]piperidine-2-carboxamide?
The InChIKey is LRRIXAZOLKBKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O4S/c1-3-36-25(15-19(17-30)27(39)33-13-11-29)41-23(28(36)40)10-12-32-20-7-6-8-21(16-20)34(2)24(37)18-35-14-5-4-9-22(35)26(31)38/h6-8,16,19,22-23,25,32H,3-5,9-10,12-15,18H2,1-2H3,(H2,31,38)(H,33,39).
What are the key properties of 1-[2-[3-[2-[2-[2-cyano-3-(cyanomethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-N-methylanilino]-2-oxoethyl]piperidine-2-carboxamide?
1-[2-[3-[2-[2-[2-cyano-3-(cyanomethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-N-methylanilino]-2-oxoethyl]piperidine-2-carboxamide has a molecular weight of 582.73 g/mol, XLogP of 1.25, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[2-[2-[2-cyano-3-(cyanomethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-N-methylanilino]-2-oxoethyl]piperidine-2-carboxamide is sourced from PubChem (CID 58796084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).