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

C18H19N5O3S — CID 51114966

IUPACN-[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
SMILESO=C(NCCc1nnc2n1CCC2)c1cccc(CN2C(=O)CSC2=O)c1
InChIInChI=1S/C18H19N5O3S/c24-16-11-27-18(26)23(16)10-12-3-1-4-13(9-12)17(25)19-7-6-15-21-20-14-5-2-8-22(14)15/h1,3-4,9H,2,5-8,10-11H2,(H,19,25)
InChIKeyZJPAVEYPZFPRNS-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.39
Rot. Bonds6

About 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

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 (PubChem CID 51114966) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID51114966
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC NameN-[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
SMILESO=C(NCCc1nnc2n1CCC2)c1cccc(CN2C(=O)CSC2=O)c1
InChIInChI=1S/C18H19N5O3S/c24-16-11-27-18(26)23(16)10-12-3-1-4-13(9-12)17(25)19-7-6-15-21-20-14-5-2-8-22(14)15/h1,3-4,9H,2,5-8,10-11H2,(H,19,25)
InChIKeyZJPAVEYPZFPRNS-UHFFFAOYSA-N
XLogP1.39
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 55542529
3-fluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307453
3-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4H-1,4-benzothiazine-6-carboxamide
CID 17457119
3-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 47017151
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 36714452
N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]thiadiazole-4-carboxamide
CID 60557232
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
N-(4-bromophenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 36704293
N-[1-(3-bromophenyl)cyclobutyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 55982192
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide
CID 31401224
N-[3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 134002018

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCc1nnc2n1CCC2)c1cccc(CN2C(=O)CSC2=O)c1.
What is the InChIKey of 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?
The InChIKey is ZJPAVEYPZFPRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c24-16-11-27-18(26)23(16)10-12-3-1-4-13(9-12)17(25)19-7-6-15-21-20-14-5-2-8-22(14)15/h1,3-4,9H,2,5-8,10-11H2,(H,19,25).
What are the key properties of 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?
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 has a molecular weight of 385.45 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51114966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).