tert-butyl N-[6-[[2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-pyridinyl]carbamate

C21H26N6O4S — CID 70918523

IUPACtert-butyl N-[6-[[2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-pyridinyl]carbamate
SMILESCCNC(=O)C(C#N)=c1sc(=CNc2cccc(NC(=O)OC(C)(C)C)n2)c(=O)n1CC
InChIInChI=1S/C21H26N6O4S/c1-6-23-17(28)13(11-22)19-27(7-2)18(29)14(32-19)12-24-15-9-8-10-16(25-15)26-20(30)31-21(3,4)5/h8-10,12H,6-7H2,1-5H3,(H,23,28)(H2,24,25,26,30)
InChIKeyFSECKVLMKSVOTP-UHFFFAOYSA-N
MW458.54 g/mol
LogP1.33
Rot. Bonds6

About tert-butyl N-[6-[[2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-pyridinyl]carbamate

tert-butyl N-[6-[[2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-pyridinyl]carbamate (PubChem CID 70918523) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is tert-butyl N-[6-[[2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-pyridinyl]carbamate
PubChem CID70918523
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC Nametert-butyl N-[6-[[2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-pyridinyl]carbamate
SMILESCCNC(=O)C(C#N)=c1sc(=CNc2cccc(NC(=O)OC(C)(C)C)n2)c(=O)n1CC
InChIInChI=1S/C21H26N6O4S/c1-6-23-17(28)13(11-22)19-27(7-2)18(29)14(32-19)12-24-15-9-8-10-16(25-15)26-20(30)31-21(3,4)5/h8-10,12H,6-7H2,1-5H3,(H,23,28)(H2,24,25,26,30)
InChIKeyFSECKVLMKSVOTP-UHFFFAOYSA-N
XLogP1.33
TPSA138.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[6-[[2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-pyridinyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-pyridinyl]carbamate (CID 70918523) is tert-butyl N-[6-[[2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-pyridinyl]carbamate is CCNC(=O)C(C#N)=c1sc(=CNc2cccc(NC(=O)OC(C)(C)C)n2)c(=O)n1CC.
What is the InChIKey of tert-butyl N-[6-[[2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-pyridinyl]carbamate?
The InChIKey is FSECKVLMKSVOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4S/c1-6-23-17(28)13(11-22)19-27(7-2)18(29)14(32-19)12-24-15-9-8-10-16(25-15)26-20(30)31-21(3,4)5/h8-10,12H,6-7H2,1-5H3,(H,23,28)(H2,24,25,26,30).
What are the key properties of tert-butyl N-[6-[[2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-pyridinyl]carbamate?
tert-butyl N-[6-[[2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-pyridinyl]carbamate has a molecular weight of 458.54 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-pyridinyl]carbamate is sourced from PubChem (CID 70918523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).