[4-carbamoyl-2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] N-tert-butyl-N-piperidin-3-ylcarbamate

C21H26N4O5S — CID 173069255

IUPAC[4-carbamoyl-2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] N-tert-butyl-N-piperidin-3-ylcarbamate
SMILESCC(C)(C)N(C(=O)Oc1ccc(C(N)=O)cc1C=C1SC(=O)NC1=O)C1CCCNC1
InChIInChI=1S/C21H26N4O5S/c1-21(2,3)25(14-5-4-8-23-11-14)20(29)30-15-7-6-12(17(22)26)9-13(15)10-16-18(27)24-19(28)31-16/h6-7,9-10,14,23H,4-5,8,11H2,1-3H3,(H2,22,26)(H,24,27,28)
InChIKeyIHTLNYDXVAHLCH-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.46
Rot. Bonds4

About [4-carbamoyl-2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] N-tert-butyl-N-piperidin-3-ylcarbamate

[4-carbamoyl-2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] N-tert-butyl-N-piperidin-3-ylcarbamate (PubChem CID 173069255) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is [4-carbamoyl-2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] N-tert-butyl-N-piperidin-3-ylcarbamate.

Molecular Properties

Compound Name[4-carbamoyl-2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] N-tert-butyl-N-piperidin-3-ylcarbamate
PubChem CID173069255
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name[4-carbamoyl-2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] N-tert-butyl-N-piperidin-3-ylcarbamate
SMILESCC(C)(C)N(C(=O)Oc1ccc(C(N)=O)cc1C=C1SC(=O)NC1=O)C1CCCNC1
InChIInChI=1S/C21H26N4O5S/c1-21(2,3)25(14-5-4-8-23-11-14)20(29)30-15-7-6-12(17(22)26)9-13(15)10-16-18(27)24-19(28)31-16/h6-7,9-10,14,23H,4-5,8,11H2,1-3H3,(H2,22,26)(H,24,27,28)
InChIKeyIHTLNYDXVAHLCH-UHFFFAOYSA-N
XLogP2.46
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-carbamoyl-2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] N-tert-butyl-N-piperidin-3-ylcarbamate?
The IUPAC name of [4-carbamoyl-2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] N-tert-butyl-N-piperidin-3-ylcarbamate (CID 173069255) is [4-carbamoyl-2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] N-tert-butyl-N-piperidin-3-ylcarbamate.
What is the SMILES notation for [4-carbamoyl-2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] N-tert-butyl-N-piperidin-3-ylcarbamate?
The canonical SMILES for [4-carbamoyl-2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] N-tert-butyl-N-piperidin-3-ylcarbamate is CC(C)(C)N(C(=O)Oc1ccc(C(N)=O)cc1C=C1SC(=O)NC1=O)C1CCCNC1.
What is the InChIKey of [4-carbamoyl-2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] N-tert-butyl-N-piperidin-3-ylcarbamate?
The InChIKey is IHTLNYDXVAHLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-21(2,3)25(14-5-4-8-23-11-14)20(29)30-15-7-6-12(17(22)26)9-13(15)10-16-18(27)24-19(28)31-16/h6-7,9-10,14,23H,4-5,8,11H2,1-3H3,(H2,22,26)(H,24,27,28).
What are the key properties of [4-carbamoyl-2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] N-tert-butyl-N-piperidin-3-ylcarbamate?
[4-carbamoyl-2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] N-tert-butyl-N-piperidin-3-ylcarbamate has a molecular weight of 446.53 g/mol, XLogP of 2.46, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-carbamoyl-2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] N-tert-butyl-N-piperidin-3-ylcarbamate is sourced from PubChem (CID 173069255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).