4-(aminomethyl)-3-[3-[2-(2-oxooxolan-3-yl)sulfanylethylamino]phenyl]-N-pyridin-4-ylbenzamide

C25H26N4O3S — CID 53379696

IUPAC4-(aminomethyl)-3-[3-[2-(2-oxooxolan-3-yl)sulfanylethylamino]phenyl]-N-pyridin-4-ylbenzamide
SMILESNCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(NCCSC2CCOC2=O)c1
InChIInChI=1S/C25H26N4O3S/c26-16-19-5-4-18(24(30)29-20-6-9-27-10-7-20)15-22(19)17-2-1-3-21(14-17)28-11-13-33-23-8-12-32-25(23)31/h1-7,9-10,14-15,23,28H,8,11-13,16,26H2,(H,27,29,30)
InChIKeyRVIIYETYOXDZCL-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.92
Rot. Bonds9

About 4-(aminomethyl)-3-[3-[2-(2-oxooxolan-3-yl)sulfanylethylamino]phenyl]-N-pyridin-4-ylbenzamide

4-(aminomethyl)-3-[3-[2-(2-oxooxolan-3-yl)sulfanylethylamino]phenyl]-N-pyridin-4-ylbenzamide (PubChem CID 53379696) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 4-(aminomethyl)-3-[3-[2-(2-oxooxolan-3-yl)sulfanylethylamino]phenyl]-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name4-(aminomethyl)-3-[3-[2-(2-oxooxolan-3-yl)sulfanylethylamino]phenyl]-N-pyridin-4-ylbenzamide
PubChem CID53379696
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name4-(aminomethyl)-3-[3-[2-(2-oxooxolan-3-yl)sulfanylethylamino]phenyl]-N-pyridin-4-ylbenzamide
SMILESNCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(NCCSC2CCOC2=O)c1
InChIInChI=1S/C25H26N4O3S/c26-16-19-5-4-18(24(30)29-20-6-9-27-10-7-20)15-22(19)17-2-1-3-21(14-17)28-11-13-33-23-8-12-32-25(23)31/h1-7,9-10,14-15,23,28H,8,11-13,16,26H2,(H,27,29,30)
InChIKeyRVIIYETYOXDZCL-UHFFFAOYSA-N
XLogP3.92
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-3-[3-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidine-1-carbonyl]phenyl]-N-pyridin-4-ylbenzamide
CID 71115564
4-(aminomethyl)-3-[3-[[2-fluoro-4-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]-N-(3-fluoro-4-pyridinyl)benzamide
CID 78318969
4-(aminomethyl)-N-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-3-[3-[[3-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]benzamide
CID 126737924
(E)-3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioic S-acid
CID 89287279
4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-methyl-2-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide
CID 71292439
butyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115480
4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide
CID 71292493
4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[4-(2-oxocyclopentyl)sulfanylbenzoyl]amino]phenyl]benzamide
CID 126737919
4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-methyl-4-[(2-oxooxolan-3-yl)amino]phenyl]carbamoyl]phenyl]benzamide
CID 78319031
benzyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 72546521
S-ethyl 3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioate
CID 140617778
2-[3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid
CID 118737324

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-[3-[2-(2-oxooxolan-3-yl)sulfanylethylamino]phenyl]-N-pyridin-4-ylbenzamide?
The IUPAC name of 4-(aminomethyl)-3-[3-[2-(2-oxooxolan-3-yl)sulfanylethylamino]phenyl]-N-pyridin-4-ylbenzamide (CID 53379696) is 4-(aminomethyl)-3-[3-[2-(2-oxooxolan-3-yl)sulfanylethylamino]phenyl]-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 4-(aminomethyl)-3-[3-[2-(2-oxooxolan-3-yl)sulfanylethylamino]phenyl]-N-pyridin-4-ylbenzamide?
The canonical SMILES for 4-(aminomethyl)-3-[3-[2-(2-oxooxolan-3-yl)sulfanylethylamino]phenyl]-N-pyridin-4-ylbenzamide is NCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(NCCSC2CCOC2=O)c1.
What is the InChIKey of 4-(aminomethyl)-3-[3-[2-(2-oxooxolan-3-yl)sulfanylethylamino]phenyl]-N-pyridin-4-ylbenzamide?
The InChIKey is RVIIYETYOXDZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c26-16-19-5-4-18(24(30)29-20-6-9-27-10-7-20)15-22(19)17-2-1-3-21(14-17)28-11-13-33-23-8-12-32-25(23)31/h1-7,9-10,14-15,23,28H,8,11-13,16,26H2,(H,27,29,30).
What are the key properties of 4-(aminomethyl)-3-[3-[2-(2-oxooxolan-3-yl)sulfanylethylamino]phenyl]-N-pyridin-4-ylbenzamide?
4-(aminomethyl)-3-[3-[2-(2-oxooxolan-3-yl)sulfanylethylamino]phenyl]-N-pyridin-4-ylbenzamide has a molecular weight of 462.58 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-[3-[2-(2-oxooxolan-3-yl)sulfanylethylamino]phenyl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 53379696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).