N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-N-cyclopentyl-5-oxothiolane-3-carboxamide

C20H28N2O4S — CID 3227555

IUPACN-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-N-cyclopentyl-5-oxothiolane-3-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccco1)N(C(=O)C1CSC(=O)C1)C1CCCC1
InChIInChI=1S/C20H28N2O4S/c1-20(2,3)21-18(24)17(15-9-6-10-26-15)22(14-7-4-5-8-14)19(25)13-11-16(23)27-12-13/h6,9-10,13-14,17H,4-5,7-8,11-12H2,1-3H3,(H,21,24)
InChIKeyPUKYBVRFECCKNW-UHFFFAOYSA-N
MW392.52 g/mol
LogP3.29
Rot. Bonds5

About N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-N-cyclopentyl-5-oxothiolane-3-carboxamide

N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-N-cyclopentyl-5-oxothiolane-3-carboxamide (PubChem CID 3227555) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-N-cyclopentyl-5-oxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-N-cyclopentyl-5-oxothiolane-3-carboxamide
PubChem CID3227555
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC NameN-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-N-cyclopentyl-5-oxothiolane-3-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccco1)N(C(=O)C1CSC(=O)C1)C1CCCC1
InChIInChI=1S/C20H28N2O4S/c1-20(2,3)21-18(24)17(15-9-6-10-26-15)22(14-7-4-5-8-14)19(25)13-11-16(23)27-12-13/h6,9-10,13-14,17H,4-5,7-8,11-12H2,1-3H3,(H,21,24)
InChIKeyPUKYBVRFECCKNW-UHFFFAOYSA-N
XLogP3.29
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-N-cyclopentyl-5-oxothiolane-3-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-N-cyclopentyl-5-oxothiolane-3-carboxamide (CID 3227555) is N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-N-cyclopentyl-5-oxothiolane-3-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-N-cyclopentyl-5-oxothiolane-3-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-N-cyclopentyl-5-oxothiolane-3-carboxamide is CC(C)(C)NC(=O)C(c1ccco1)N(C(=O)C1CSC(=O)C1)C1CCCC1.
What is the InChIKey of N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-N-cyclopentyl-5-oxothiolane-3-carboxamide?
The InChIKey is PUKYBVRFECCKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-20(2,3)21-18(24)17(15-9-6-10-26-15)22(14-7-4-5-8-14)19(25)13-11-16(23)27-12-13/h6,9-10,13-14,17H,4-5,7-8,11-12H2,1-3H3,(H,21,24).
What are the key properties of N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-N-cyclopentyl-5-oxothiolane-3-carboxamide?
N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-N-cyclopentyl-5-oxothiolane-3-carboxamide has a molecular weight of 392.52 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-N-cyclopentyl-5-oxothiolane-3-carboxamide is sourced from PubChem (CID 3227555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).