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

C17H23N3O3S — CID 119570514

IUPACN-[3-(aminomethyl)pentan-3-yl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
SMILESCCC(CC)(CN)NC(=O)c1cccc(CN2C(=O)CSC2=O)c1
InChIInChI=1S/C17H23N3O3S/c1-3-17(4-2,11-18)19-15(22)13-7-5-6-12(8-13)9-20-14(21)10-24-16(20)23/h5-8H,3-4,9-11,18H2,1-2H3,(H,19,22)
InChIKeyDBANBUYAEUIEPD-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.13
Rot. Bonds7

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

N-[3-(aminomethyl)pentan-3-yl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide (PubChem CID 119570514) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
PubChem CID119570514
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
SMILESCCC(CC)(CN)NC(=O)c1cccc(CN2C(=O)CSC2=O)c1
InChIInChI=1S/C17H23N3O3S/c1-3-17(4-2,11-18)19-15(22)13-7-5-6-12(8-13)9-20-14(21)10-24-16(20)23/h5-8H,3-4,9-11,18H2,1-2H3,(H,19,22)
InChIKeyDBANBUYAEUIEPD-UHFFFAOYSA-N
XLogP2.13
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide
CID 31401224
N-(1-amino-4-methylpentan-2-yl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide;hydrochloride
CID 119587264
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
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-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 55542327
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 36714452
N-(2,4-dichlorophenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 36709848
N-[1-(3-bromophenyl)cyclobutyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 55982192
N-[3-(aminomethyl)pentan-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 119568654
N-(2-chloro-4-fluorophenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 55542286
N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 51114966

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide (CID 119570514) is N-[3-(aminomethyl)pentan-3-yl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide is CCC(CC)(CN)NC(=O)c1cccc(CN2C(=O)CSC2=O)c1.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide?
The InChIKey is DBANBUYAEUIEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-3-17(4-2,11-18)19-15(22)13-7-5-6-12(8-13)9-20-14(21)10-24-16(20)23/h5-8H,3-4,9-11,18H2,1-2H3,(H,19,22).
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide?
N-[3-(aminomethyl)pentan-3-yl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide has a molecular weight of 349.46 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide is sourced from PubChem (CID 119570514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).