4-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide

C25H25FN4O3S — CID 55866632

IUPAC4-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCn1nc2n(c1=O)CCCC2)c1sc2cccc(F)c2c1COc1ccccc1
InChIInChI=1S/C25H25FN4O3S/c26-19-10-6-11-20-22(19)18(16-33-17-8-2-1-3-9-17)23(34-20)24(31)27-13-7-15-30-25(32)29-14-5-4-12-21(29)28-30/h1-3,6,8-11H,4-5,7,12-16H2,(H,27,31)
InChIKeyMXFTXCYYAYSKKW-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.13
Rot. Bonds8

About 4-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide

4-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 55866632) has the molecular formula C25H25FN4O3S and a molecular weight of 480.57 g/mol. Its IUPAC name is 4-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID55866632
Molecular FormulaC25H25FN4O3S
Molecular Weight480.57 g/mol
Exact Mass480.16
IUPAC Name4-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCn1nc2n(c1=O)CCCC2)c1sc2cccc(F)c2c1COc1ccccc1
InChIInChI=1S/C25H25FN4O3S/c26-19-10-6-11-20-22(19)18(16-33-17-8-2-1-3-9-17)23(34-20)24(31)27-13-7-15-30-25(32)29-14-5-4-12-21(29)28-30/h1-3,6,8-11H,4-5,7,12-16H2,(H,27,31)
InChIKeyMXFTXCYYAYSKKW-UHFFFAOYSA-N
XLogP4.13
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-N-(3-hydroxypropyl)-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 78854502
4-fluoro-N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 55974311
N-(cyclopropylmethyl)-4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 55545447
4-(2-fluorophenoxy)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]butanamide
CID 55960145
2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenoxyethyl)guanidine
CID 111006539
3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide
CID 55767126
4-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 42118869
4-[4-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenoxy]benzamide
CID 56548941
2,5-dimethyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-phenylpyrrole-3-carboxamide
CID 55766650
4-fluoro-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 31343525
[4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78834023
4-fluoro-3-(phenoxymethyl)-N-(1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide
CID 30864424

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide (CID 55866632) is 4-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide is O=C(NCCCn1nc2n(c1=O)CCCC2)c1sc2cccc(F)c2c1COc1ccccc1.
What is the InChIKey of 4-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is MXFTXCYYAYSKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3S/c26-19-10-6-11-20-22(19)18(16-33-17-8-2-1-3-9-17)23(34-20)24(31)27-13-7-15-30-25(32)29-14-5-4-12-21(29)28-30/h1-3,6,8-11H,4-5,7,12-16H2,(H,27,31).
What are the key properties of 4-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide?
4-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55866632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).