N-[cyclopentyl(thiophen-2-yl)methyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide

C21H22N2O3S2 — CID 47031424

IUPACN-[cyclopentyl(thiophen-2-yl)methyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
SMILESO=C(NC(c1cccs1)C1CCCC1)c1cccc(CN2C(=O)CSC2=O)c1
InChIInChI=1S/C21H22N2O3S2/c24-18-13-28-21(26)23(18)12-14-5-3-8-16(11-14)20(25)22-19(15-6-1-2-7-15)17-9-4-10-27-17/h3-5,8-11,15,19H,1-2,6-7,12-13H2,(H,22,25)
InChIKeyZXVNILQHFXELLV-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.60
Rot. Bonds6

About N-[cyclopentyl(thiophen-2-yl)methyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide

N-[cyclopentyl(thiophen-2-yl)methyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide (PubChem CID 47031424) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is N-[cyclopentyl(thiophen-2-yl)methyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[cyclopentyl(thiophen-2-yl)methyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
PubChem CID47031424
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC NameN-[cyclopentyl(thiophen-2-yl)methyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
SMILESO=C(NC(c1cccs1)C1CCCC1)c1cccc(CN2C(=O)CSC2=O)c1
InChIInChI=1S/C21H22N2O3S2/c24-18-13-28-21(26)23(18)12-14-5-3-8-16(11-14)20(25)22-19(15-6-1-2-7-15)17-9-4-10-27-17/h3-5,8-11,15,19H,1-2,6-7,12-13H2,(H,22,25)
InChIKeyZXVNILQHFXELLV-UHFFFAOYSA-N
XLogP4.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[cyclopentyl(thiophen-2-yl)methyl]-3-iodobenzamide
CID 63524576
N-(4-cyclopentylsulfonylphenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 55611099
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 55542327
N-(1-amino-4-methylpentan-2-yl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide;hydrochloride
CID 119587264
N-(4-bromophenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 36704293
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide
CID 31401224
N-[3-(aminomethyl)pentan-3-yl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 119570514
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(1-phenylcyclobutyl)benzamide
CID 52558209
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[(2R)-2-(ethylamino)propyl]benzamide
CID 120654281
3-[[3-[3-(methylamino)piperidine-1-carbonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 119490977
N-[(R)-cyclopentyl(thiophen-2-yl)methyl]thiophene-2-carboxamide
CID 39032304
N-[(R)-cyclopentyl(thiophen-2-yl)methyl]furan-2-carboxamide
CID 39032515

Frequently Asked Questions

What is the IUPAC name of N-[cyclopentyl(thiophen-2-yl)methyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide?
The IUPAC name of N-[cyclopentyl(thiophen-2-yl)methyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide (CID 47031424) is N-[cyclopentyl(thiophen-2-yl)methyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide.
What is the SMILES notation for N-[cyclopentyl(thiophen-2-yl)methyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide?
The canonical SMILES for N-[cyclopentyl(thiophen-2-yl)methyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide is O=C(NC(c1cccs1)C1CCCC1)c1cccc(CN2C(=O)CSC2=O)c1.
What is the InChIKey of N-[cyclopentyl(thiophen-2-yl)methyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide?
The InChIKey is ZXVNILQHFXELLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c24-18-13-28-21(26)23(18)12-14-5-3-8-16(11-14)20(25)22-19(15-6-1-2-7-15)17-9-4-10-27-17/h3-5,8-11,15,19H,1-2,6-7,12-13H2,(H,22,25).
What are the key properties of N-[cyclopentyl(thiophen-2-yl)methyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide?
N-[cyclopentyl(thiophen-2-yl)methyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide has a molecular weight of 414.55 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopentyl(thiophen-2-yl)methyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide is sourced from PubChem (CID 47031424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).