tert-butyl N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate

C17H21N5O4S — CID 53252079

IUPACtert-butyl N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)C1
InChIInChI=1S/C17H21N5O4S/c1-17(2,3)26-15(24)20-11-5-7-22(9-11)14-18-6-4-10(19-14)8-12-13(23)21-16(25)27-12/h4,6,8,11H,5,7,9H2,1-3H3,(H,20,24)(H,21,23,25)/b12-8-
InChIKeyXPKVPHGGKMFWNO-WQLSENKSSA-N
MW391.45 g/mol
LogP1.90
Rot. Bonds3

About tert-butyl N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 53252079) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
PubChem CID53252079
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Nametert-butyl N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)C1
InChIInChI=1S/C17H21N5O4S/c1-17(2,3)26-15(24)20-11-5-7-22(9-11)14-18-6-4-10(19-14)8-12-13(23)21-16(25)27-12/h4,6,8,11H,5,7,9H2,1-3H3,(H,20,24)(H,21,23,25)/b12-8-
InChIKeyXPKVPHGGKMFWNO-WQLSENKSSA-N
XLogP1.90
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid
CID 123650102
tert-butyl N-[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]methyl]carbamate
CID 58312863
tert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]carbamate
CID 58423252
tert-butyl N-[(3S)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl]pyrrolidin-3-yl]carbamate
CID 58423258
tert-butyl N-[(3S)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenyl]pyrrolidin-3-yl]carbamate
CID 58423323
(5Z)-5-[[2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312886
5-[[2-(3-hydroxypiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76757026
(5Z)-5-[[2-[4-(dimethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 53252410
5-[[2-(4-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75992526
(5Z)-5-[[2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 53250342
(5E)-5-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310677
tert-butyl N-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 97007663

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate (CID 53252079) is tert-butyl N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)C1.
What is the InChIKey of tert-butyl N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is XPKVPHGGKMFWNO-WQLSENKSSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-17(2,3)26-15(24)20-11-5-7-22(9-11)14-18-6-4-10(19-14)8-12-13(23)21-16(25)27-12/h4,6,8,11H,5,7,9H2,1-3H3,(H,20,24)(H,21,23,25)/b12-8-.
What are the key properties of tert-butyl N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 391.45 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 53252079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).